2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C32H27N3O4 — CID 59335866

IUPAC2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1nc2ccc(/C=C/c3ccccc3)cc2[nH]1
InChIInChI=1S/C32H27N3O4/c36-31(30-33-27-18-15-23(19-28(27)34-30)12-11-22-7-3-1-4-8-22)35-29(32(37)38)20-24-13-16-26(17-14-24)39-21-25-9-5-2-6-10-25/h1-19,29H,20-21H2,(H,33,34)(H,35,36)(H,37,38)/b12-11+
InChIKeyQIJPKHCBKMSLCO-VAWYXSNFSA-N
MW517.59 g/mol
LogP5.74
Rot. Bonds10

About 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 59335866) has the molecular formula C32H27N3O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID59335866
Molecular FormulaC32H27N3O4
Molecular Weight517.59 g/mol
Exact Mass517.20
IUPAC Name2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1nc2ccc(/C=C/c3ccccc3)cc2[nH]1
InChIInChI=1S/C32H27N3O4/c36-31(30-33-27-18-15-23(19-28(27)34-30)12-11-22-7-3-1-4-8-22)35-29(32(37)38)20-24-13-16-26(17-14-24)39-21-25-9-5-2-6-10-25/h1-19,29H,20-21H2,(H,33,34)(H,35,36)(H,37,38)/b12-11+
InChIKeyQIJPKHCBKMSLCO-VAWYXSNFSA-N
XLogP5.74
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 59335866) is 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1nc2ccc(/C=C/c3ccccc3)cc2[nH]1.
What is the InChIKey of 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is QIJPKHCBKMSLCO-VAWYXSNFSA-N. The full InChI is InChI=1S/C32H27N3O4/c36-31(30-33-27-18-15-23(19-28(27)34-30)12-11-22-7-3-1-4-8-22)35-29(32(37)38)20-24-13-16-26(17-14-24)39-21-25-9-5-2-6-10-25/h1-19,29H,20-21H2,(H,33,34)(H,35,36)(H,37,38)/b12-11+.
What are the key properties of 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 517.59 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 59335866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).