2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid

C24H17ClN2O5S — CID 10186179

IUPAC2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid
SMILESCOc1cc(-c2ccc(Cl)cc2)ccc1-c1nc2c(ccc3cc(S(=O)(=O)O)cc(O)c32)[nH]1
InChIInChI=1S/C24H17ClN2O5S/c1-32-21-11-14(13-2-6-16(25)7-3-13)4-8-18(21)24-26-19-9-5-15-10-17(33(29,30)31)12-20(28)22(15)23(19)27-24/h2-12,28H,1H3,(H,26,27)(H,29,30,31)
InChIKeyODQQKFSKZPIGTR-UHFFFAOYSA-N
MW480.93 g/mol
LogP5.66
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid

2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid (PubChem CID 10186179) has the molecular formula C24H17ClN2O5S and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid
PubChem CID10186179
Molecular FormulaC24H17ClN2O5S
Molecular Weight480.93 g/mol
Exact Mass480.05
IUPAC Name2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid
SMILESCOc1cc(-c2ccc(Cl)cc2)ccc1-c1nc2c(ccc3cc(S(=O)(=O)O)cc(O)c32)[nH]1
InChIInChI=1S/C24H17ClN2O5S/c1-32-21-11-14(13-2-6-16(25)7-3-13)4-8-18(21)24-26-19-9-5-15-10-17(33(29,30)31)12-20(28)22(15)23(19)27-24/h2-12,28H,1H3,(H,26,27)(H,29,30,31)
InChIKeyODQQKFSKZPIGTR-UHFFFAOYSA-N
XLogP5.66
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic 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

9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride
CID 10278461
2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid
CID 10303511
2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid
CID 10279503
9-hydroxy-2-(4-phenylphenyl)-3H-benzo[e]benzimidazole-7-sulfonic acid
CID 10204419
9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid
CID 10278458
9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid
CID 10186636
2-[5-(4-tert-butylphenyl)-2-fluorophenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
CID 10139038
2-(4-chloro-2-methoxyphenyl)-4-fluoro-1H-benzimidazole
CID 64723337
2-(4-chloro-2-methoxyphenyl)-1H-benzimidazol-4-amine
CID 63693175
2-[4-(4-tert-butylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
CID 10224314
5-(6-chloro-1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)-1H-pyridazin-6-one
CID 135458205
2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
CID 135547968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid (CID 10186179) is 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid is COc1cc(-c2ccc(Cl)cc2)ccc1-c1nc2c(ccc3cc(S(=O)(=O)O)cc(O)c32)[nH]1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid?
The InChIKey is ODQQKFSKZPIGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5S/c1-32-21-11-14(13-2-6-16(25)7-3-13)4-8-18(21)24-26-19-9-5-15-10-17(33(29,30)31)12-20(28)22(15)23(19)27-24/h2-12,28H,1H3,(H,26,27)(H,29,30,31).
What are the key properties of 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid?
2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid has a molecular weight of 480.93 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid is sourced from PubChem (CID 10186179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).