4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid

C28H16Cl2N4O3 — CID 155539078

IUPAC4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid
SMILESN#Cc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3ccc(-c4nc5cc(Cl)c(Cl)cc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C28H16Cl2N4O3/c29-21-12-24-25(13-22(21)30)33-26(32-24)17-5-7-18(8-6-17)27(35)34-23-11-19(9-10-20(23)28(36)37)16-3-1-15(14-31)2-4-16/h1-13H,(H,32,33)(H,34,35)(H,36,37)
InChIKeyVYECMDZCRRIGIZ-UHFFFAOYSA-N
MW527.37 g/mol
LogP7.03
Rot. Bonds5

About 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid

4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid (PubChem CID 155539078) has the molecular formula C28H16Cl2N4O3 and a molecular weight of 527.37 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid
PubChem CID155539078
Molecular FormulaC28H16Cl2N4O3
Molecular Weight527.37 g/mol
Exact Mass526.06
IUPAC Name4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid
SMILESN#Cc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3ccc(-c4nc5cc(Cl)c(Cl)cc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C28H16Cl2N4O3/c29-21-12-24-25(13-22(21)30)33-26(32-24)17-5-7-18(8-6-17)27(35)34-23-11-19(9-10-20(23)28(36)37)16-3-1-15(14-31)2-4-16/h1-13H,(H,32,33)(H,34,35)(H,36,37)
InChIKeyVYECMDZCRRIGIZ-UHFFFAOYSA-N
XLogP7.03
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.37
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid?
The IUPAC name of 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid (CID 155539078) is 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid is N#Cc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3ccc(-c4nc5cc(Cl)c(Cl)cc5[nH]4)cc3)c2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid?
The InChIKey is VYECMDZCRRIGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2N4O3/c29-21-12-24-25(13-22(21)30)33-26(32-24)17-5-7-18(8-6-17)27(35)34-23-11-19(9-10-20(23)28(36)37)16-3-1-15(14-31)2-4-16/h1-13H,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid?
4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid has a molecular weight of 527.37 g/mol, XLogP of 7.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 155539078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).