2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid

C24H17ClN2O5S — CID 10279503

IUPAC2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid
SMILESCOc1cc(-c2ccc(Cl)cc2)ccc1-c1nc2c(cc(S(=O)(=O)O)c3cccc(O)c32)[nH]1
InChIInChI=1S/C24H17ClN2O5S/c1-32-20-11-14(13-5-8-15(25)9-6-13)7-10-16(20)24-26-18-12-21(33(29,30)31)17-3-2-4-19(28)22(17)23(18)27-24/h2-12,28H,1H3,(H,26,27)(H,29,30,31)
InChIKeyWLQLOGIPDQRBMB-UHFFFAOYSA-N
MW480.93 g/mol
LogP5.66
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid

2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid (PubChem CID 10279503) 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-5-sulfonic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid
PubChem CID10279503
Molecular FormulaC24H17ClN2O5S
Molecular Weight480.93 g/mol
Exact Mass480.05
IUPAC Name2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid
SMILESCOc1cc(-c2ccc(Cl)cc2)ccc1-c1nc2c(cc(S(=O)(=O)O)c3cccc(O)c32)[nH]1
InChIInChI=1S/C24H17ClN2O5S/c1-32-20-11-14(13-5-8-15(25)9-6-13)7-10-16(20)24-26-18-12-21(33(29,30)31)17-3-2-4-19(28)22(17)23(18)27-24/h2-12,28H,1H3,(H,26,27)(H,29,30,31)
InChIKeyWLQLOGIPDQRBMB-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'}

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Related Compounds

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-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid
CID 10186179
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
3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 136814817
2-(4-chloro-2-methoxyphenyl)-4-fluoro-1H-benzimidazole
CID 64723337
2-(4-chloro-2-methoxyphenyl)-1H-benzimidazol-4-amine
CID 63693175
5-(6-chloro-1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)-1H-pyridazin-6-one
CID 135458205
4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 67701865
4-(4-chlorophenyl)-2-(4-methoxyphenyl)-1H-benzimidazole
CID 67701746
5-bromo-2-(4-chloro-2-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 106819074

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid (CID 10279503) is 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid is COc1cc(-c2ccc(Cl)cc2)ccc1-c1nc2c(cc(S(=O)(=O)O)c3cccc(O)c32)[nH]1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid?
The InChIKey is WLQLOGIPDQRBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5S/c1-32-20-11-14(13-5-8-15(25)9-6-13)7-10-16(20)24-26-18-12-21(33(29,30)31)17-3-2-4-19(28)22(17)23(18)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-5-sulfonic acid?
2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-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-5-sulfonic acid is sourced from PubChem (CID 10279503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).