VC1
methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate
Created: | 2017-08-17 |
Last modified: | 2017-10-11 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 49 |
Chiral Atom Count | 0 |
Bond Count | 51 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate |
Systematic Name (OpenEye OEToolkits) | methyl 3-chloranyl-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethyl]-4,6-bis(oxidanyl)benzoate |
Formula | C23 H20 Cl F O4 |
Molecular Weight | 414.854 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Oc1c(c(c(c(c1)O)Cl)CCc2ccccc2Cc3ccc(cc3)F)C(OC)=O |
SMILES | CACTVS | 3.385 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccc(F)cc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccc(cc3)F)Cl)O)O |
Canonical SMILES | CACTVS | 3.385 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccc(F)cc3 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccc(cc3)F)Cl)O)O |
InChI | InChI | 1.03 | InChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3 |
InChIKey | InChI | 1.03 | IJGOZBLFBZMVDS-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 131704472 |
ChEMBL | CHEMBL4159086 |