2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid

C30H21Cl3N4O4 — CID 90157154

IUPAC2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(CCl)c(CCl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIInChI=1S/C30H21Cl3N4O4/c31-14-19-12-25-26(13-20(19)15-32)36-27(35-25)16-1-3-17(4-2-16)28(38)37-24-10-5-18(11-23(24)30(40)41)29(39)34-22-8-6-21(33)7-9-22/h1-13H,14-15H2,(H,34,39)(H,35,36)(H,37,38)(H,40,41)
InChIKeyGRKBFXPKNJNFLQ-UHFFFAOYSA-N
MW607.88 g/mol
LogP7.56
Rot. Bonds8

About 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid

2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid (PubChem CID 90157154) has the molecular formula C30H21Cl3N4O4 and a molecular weight of 607.88 g/mol. Its IUPAC name is 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid
PubChem CID90157154
Molecular FormulaC30H21Cl3N4O4
Molecular Weight607.88 g/mol
Exact Mass606.06
IUPAC Name2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(CCl)c(CCl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIInChI=1S/C30H21Cl3N4O4/c31-14-19-12-25-26(13-20(19)15-32)36-27(35-25)16-1-3-17(4-2-16)28(38)37-24-10-5-18(11-23(24)30(40)41)29(39)34-22-8-6-21(33)7-9-22/h1-13H,14-15H2,(H,34,39)(H,35,36)(H,37,38)(H,40,41)
InChIKeyGRKBFXPKNJNFLQ-UHFFFAOYSA-N
XLogP7.56
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.88
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid
CID 90157104
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-3,5-dichlorobenzamide
CID 20694943
N-(4-chlorophenyl)-2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740072
4-chloro-N-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 164517199
4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 2832124
4-(6-chloro-1H-benzimidazol-2-yl)-N-(3,4-dimethylphenyl)benzamide
CID 100579998
4-[(2-phenylacetyl)amino]-N-[4-[5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 135991257
4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid
CID 155539078
4-chloro-N-[6-(diethylamino)-2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 59530548
4-(6-chloro-1H-benzimidazol-2-yl)-N-(2-fluorophenyl)benzamide
CID 100580067

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid (CID 90157154) is 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid is O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(CCl)c(CCl)cc4[nH]3)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid?
The InChIKey is GRKBFXPKNJNFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl3N4O4/c31-14-19-12-25-26(13-20(19)15-32)36-27(35-25)16-1-3-17(4-2-16)28(38)37-24-10-5-18(11-23(24)30(40)41)29(39)34-22-8-6-21(33)7-9-22/h1-13H,14-15H2,(H,34,39)(H,35,36)(H,37,38)(H,40,41).
What are the key properties of 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid?
2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid has a molecular weight of 607.88 g/mol, XLogP of 7.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 90157154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).