2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C35H29N3O5 — CID 22566586

About 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 22566586) has the molecular formula C35H29N3O5 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 22566586
• Molecular Formula: C35H29N3O5
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.21
• IUPAC Name: 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: Cc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)NC(Cc6ccc(O)cc6)C(=O)O)cc(O)c54)[nH]3)c2)cc1C
• InChI: InChI=1S/C35H29N3O5/c1-19-6-9-23(14-20(19)2)22-4-3-5-25(16-22)33-36-28-13-10-24-17-26(18-30(40)31(24)32(28)38-33)34(41)37-29(35(42)43)15-21-7-11-27(39)12-8-21/h3-14,16-18,29,39-40H,15H2,1-2H3,(H,36,38)(H,37,41)(H,42,43)
• InChIKey: ZUEMKLIGDAXJOU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 135.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 22566586) is 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is Cc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)NC(Cc6ccc(O)cc6)C(=O)O)cc(O)c54)[nH]3)c2)cc1C.

What is the InChIKey of 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is ZUEMKLIGDAXJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O5/c1-19-6-9-23(14-20(19)2)22-4-3-5-25(16-22)33-36-28-13-10-24-17-26(18-30(40)31(24)32(28)38-33)34(41)37-29(35(42)43)15-21-7-11-27(39)12-8-21/h3-14,16-18,29,39-40H,15H2,1-2H3,(H,36,38)(H,37,41)(H,42,43).

What are the key properties of 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 571.63 g/mol, XLogP of 6.50, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(3,4-dimethylphenyl)phenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 22566586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).