5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid

C23H16ClN3O5 — CID 155004174

IUPAC5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid
SMILESCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3-c3ccc(C(N)=O)cc3C(=O)O)[nH]c2c1
InChIInChI=1S/C23H16ClN3O5/c1-32-23(31)12-3-7-18-19(9-12)27-21(26-18)15-6-4-13(24)10-16(15)14-5-2-11(20(25)28)8-17(14)22(29)30/h2-10H,1H3,(H2,25,28)(H,26,27)(H,29,30)
InChIKeyNGUISCUTFBPLOG-UHFFFAOYSA-N
MW449.85 g/mol
LogP4.13
Rot. Bonds5

About 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid

5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid (PubChem CID 155004174) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid
PubChem CID155004174
Molecular FormulaC23H16ClN3O5
Molecular Weight449.85 g/mol
Exact Mass449.08
IUPAC Name5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid
SMILESCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3-c3ccc(C(N)=O)cc3C(=O)O)[nH]c2c1
InChIInChI=1S/C23H16ClN3O5/c1-32-23(31)12-3-7-18-19(9-12)27-21(26-18)15-6-4-13(24)10-16(15)14-5-2-11(20(25)28)8-17(14)22(29)30/h2-10H,1H3,(H2,25,28)(H,26,27)(H,29,30)
InChIKeyNGUISCUTFBPLOG-UHFFFAOYSA-N
XLogP4.13
TPSA135.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-carbamoyl-2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]benzoic acid
CID 155004086
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
CID 142531751
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
CID 160755876
2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
CID 154996061
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
methyl 2-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxylate
CID 46995977
prop-2-enyl 2-(2,5-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673727
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid?
The IUPAC name of 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid (CID 155004174) is 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid?
The canonical SMILES for 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid is COC(=O)c1ccc2nc(-c3ccc(Cl)cc3-c3ccc(C(N)=O)cc3C(=O)O)[nH]c2c1.
What is the InChIKey of 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid?
The InChIKey is NGUISCUTFBPLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5/c1-32-23(31)12-3-7-18-19(9-12)27-21(26-18)15-6-4-13(24)10-16(15)14-5-2-11(20(25)28)8-17(14)22(29)30/h2-10H,1H3,(H2,25,28)(H,26,27)(H,29,30).
What are the key properties of 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid?
5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid has a molecular weight of 449.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 155004174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).