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

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count18
2D diagram of VC1

Chemical Component Summary

Namemethyl 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
FormulaC23 H20 Cl F O4
Molecular Weight414.854
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Oc1c(c(c(c(c1)O)Cl)CCc2ccccc2Cc3ccc(cc3)F)C(OC)=O
SMILESCACTVS3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccc(F)cc3
SMILESOpenEye OEToolkits2.0.6COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccc(cc3)F)Cl)O)O
Canonical SMILESCACTVS3.385 COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccc(F)cc3
Canonical SMILESOpenEye OEToolkits2.0.6 COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccc(cc3)F)Cl)O)O
InChIInChI1.03 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
InChIKeyInChI1.03 IJGOZBLFBZMVDS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 131704472
ChEMBL CHEMBL4159086