2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid

C28H24N2O3 — CID 10342985

IUPAC2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2)cc1
InChIInChI=1S/C28H24N2O3/c1-28(2,3)21-10-7-16(8-11-21)17-5-4-6-19(13-17)26-29-22-12-9-18-14-20(27(32)33)15-23(31)24(18)25(22)30-26/h4-15,31H,1-3H3,(H,29,30)(H,32,33)
InChIKeyPIEPXWFWRZNOOU-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.75
Rot. Bonds3

About 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid

2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (PubChem CID 10342985) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
PubChem CID10342985
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2)cc1
InChIInChI=1S/C28H24N2O3/c1-28(2,3)21-10-7-16(8-11-21)17-5-4-6-19(13-17)26-29-22-12-9-18-14-20(27(32)33)15-23(31)24(18)25(22)30-26/h4-15,31H,1-3H3,(H,29,30)(H,32,33)
InChIKeyPIEPXWFWRZNOOU-UHFFFAOYSA-N
XLogP6.75
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(3-carbamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135532896
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450094
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135453491
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135453508
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135453509
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135453511
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid
CID 135530536
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135530560
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3-acetylphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135530568
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-methylphenyl)phenyl]butanedioic acid
CID 135532848
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-methylphenyl)phenyl]butanedioic acid
CID 135532849
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]butanedioic acid
CID 135532851

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The IUPAC name of 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (CID 10342985) is 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is CC(C)(C)c1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The InChIKey is PIEPXWFWRZNOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-28(2,3)21-10-7-16(8-11-21)17-5-4-6-19(13-17)26-29-22-12-9-18-14-20(27(32)33)15-23(31)24(18)25(22)30-26/h4-15,31H,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 6.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is sourced from PubChem (CID 10342985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).