MBI

3-[(4-bromophenyl)carbonylamino]-4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]benzoic acid

Created:	2022-12-23
Last modified:	2023-12-20

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1 entries where MBI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	18

2D diagram of MBI

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Chemical Component Summary
Name	3-[(4-bromophenyl)carbonylamino]-4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[(4-bromophenyl)carbonylamino]-4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]benzoic acid
Formula	C₂₅ H₂₃ Br Cl N₃ O₃
Molecular Weight	528.825
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(Br)cc4)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)Br)C(=O)O)Cl
Canonical SMILES	CACTVS	3.385	Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(Br)cc4)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)Br)C(=O)O)Cl
InChI	InChI	1.06	InChI=1S/C25H23BrClN3O3/c1-16-2-8-20(27)15-23(16)30-12-10-29(11-13-30)22-9-5-18(25(32)33)14-21(22)28-24(31)17-3-6-19(26)7-4-17/h2-9,14-15H,10-13H2,1H3,(H,28,31)(H,32,33)
InChIKey	InChI	1.06	LCEHOBBNMWKUSG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169488756

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