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

C28H19Cl2N3O4 — CID 155547510

IUPAC2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3ccc(-c4nc5cc(Cl)c(Cl)cc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C28H19Cl2N3O4/c1-37-19-9-6-15(7-10-19)18-8-11-20(28(35)36)23(12-18)33-27(34)17-4-2-16(3-5-17)26-31-24-13-21(29)22(30)14-25(24)32-26/h2-14H,1H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyNZYLUHKWCVKNTO-UHFFFAOYSA-N
MW532.38 g/mol
LogP7.16
Rot. Bonds6

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

2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid (PubChem CID 155547510) has the molecular formula C28H19Cl2N3O4 and a molecular weight of 532.38 g/mol. Its IUPAC name is 2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid
PubChem CID155547510
Molecular FormulaC28H19Cl2N3O4
Molecular Weight532.38 g/mol
Exact Mass531.08
IUPAC Name2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3ccc(-c4nc5cc(Cl)c(Cl)cc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C28H19Cl2N3O4/c1-37-19-9-6-15(7-10-19)18-8-11-20(28(35)36)23(12-18)33-27(34)17-4-2-16(3-5-17)26-31-24-13-21(29)22(30)14-25(24)32-26/h2-14H,1H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyNZYLUHKWCVKNTO-UHFFFAOYSA-N
XLogP7.16
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.38
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid?
The IUPAC name of 2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid (CID 155547510) is 2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid.
What is the SMILES notation for 2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid?
The canonical SMILES for 2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid is COc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3ccc(-c4nc5cc(Cl)c(Cl)cc5[nH]4)cc3)c2)cc1.
What is the InChIKey of 2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid?
The InChIKey is NZYLUHKWCVKNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O4/c1-37-19-9-6-15(7-10-19)18-8-11-20(28(35)36)23(12-18)33-27(34)17-4-2-16(3-5-17)26-31-24-13-21(29)22(30)14-25(24)32-26/h2-14H,1H3,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid?
2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid has a molecular weight of 532.38 g/mol, XLogP of 7.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]-4-(4-methoxyphenyl)benzoic acid is sourced from PubChem (CID 155547510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).