9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid

C25H20N2O5S — CID 10278458

IUPAC9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid
SMILESCOc1cc(-c2ccccc2C)ccc1-c1nc2c(cc(S(=O)(=O)O)c3cccc(O)c32)[nH]1
InChIInChI=1S/C25H20N2O5S/c1-14-6-3-4-7-16(14)15-10-11-17(21(12-15)32-2)25-26-19-13-22(33(29,30)31)18-8-5-9-20(28)23(18)24(19)27-25/h3-13,28H,1-2H3,(H,26,27)(H,29,30,31)
InChIKeyMHVCVITXPIGXOT-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.32
Rot. Bonds4

About 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid

9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid (PubChem CID 10278458) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid
PubChem CID10278458
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid
SMILESCOc1cc(-c2ccccc2C)ccc1-c1nc2c(cc(S(=O)(=O)O)c3cccc(O)c32)[nH]1
InChIInChI=1S/C25H20N2O5S/c1-14-6-3-4-7-16(14)15-10-11-17(21(12-15)32-2)25-26-19-13-22(33(29,30)31)18-8-5-9-20(28)23(18)24(19)27-25/h3-13,28H,1-2H3,(H,26,27)(H,29,30,31)
InChIKeyMHVCVITXPIGXOT-UHFFFAOYSA-N
XLogP5.32
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.32
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

2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-5-sulfonic acid
CID 10279503
9-hydroxy-2-[2-methoxy-4-(3-nitrophenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid
CID 10186636
2-(4-dibenzofuran-4-yl-2-methoxyphenyl)-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid
CID 10303511
9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride
CID 10278461
2-[4-(4-chlorophenyl)-2-methoxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-sulfonic acid
CID 10186179
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-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-6-methoxyphenol
CID 136727868
6-(2-methylphenyl)naphthalen-1-ol
CID 71167346
2-(2-hydroxy-5-methoxy-4-methylphenyl)-3H-quinazolin-4-one
CID 168551471
4-methyl-2-(2-methylphenyl)-1H-benzimidazole
CID 59018429
2-(4-methoxy-3-methylphenyl)phenol
CID 53218559
2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 164617953

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid?
The IUPAC name of 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid (CID 10278458) is 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid.
What is the SMILES notation for 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid?
The canonical SMILES for 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid is COc1cc(-c2ccccc2C)ccc1-c1nc2c(cc(S(=O)(=O)O)c3cccc(O)c32)[nH]1.
What is the InChIKey of 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid?
The InChIKey is MHVCVITXPIGXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-14-6-3-4-7-16(14)15-10-11-17(21(12-15)32-2)25-26-19-13-22(33(29,30)31)18-8-5-9-20(28)23(18)24(19)27-25/h3-13,28H,1-2H3,(H,26,27)(H,29,30,31).
What are the key properties of 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid?
9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid has a molecular weight of 460.51 g/mol, XLogP of 5.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-[2-methoxy-4-(2-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-5-sulfonic acid is sourced from PubChem (CID 10278458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).