(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid

C31H32N2O3 — CID 67849210

IUPAC(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(OC)cc2)C(=O)O)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H32N2O3/c1-3-4-10-30-32-21-28(20-27(31(34)35)19-23-13-17-29(36-2)18-14-23)33(30)22-24-11-15-26(16-12-24)25-8-6-5-7-9-25/h5-9,11-18,20-21H,3-4,10,19,22H2,1-2H3,(H,34,35)/b27-20+
InChIKeyNTGPXVUMQBUENL-NHFJDJAPSA-N
MW480.61 g/mol
LogP6.66
Rot. Bonds11

About (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid

(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid (PubChem CID 67849210) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
PubChem CID67849210
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(OC)cc2)C(=O)O)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H32N2O3/c1-3-4-10-30-32-21-28(20-27(31(34)35)19-23-13-17-29(36-2)18-14-23)33(30)22-24-11-15-26(16-12-24)25-8-6-5-7-9-25/h5-9,11-18,20-21H,3-4,10,19,22H2,1-2H3,(H,34,35)/b27-20+
InChIKeyNTGPXVUMQBUENL-NHFJDJAPSA-N
XLogP6.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid (CID 67849210) is (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc(OC)cc2)C(=O)O)n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?
The InChIKey is NTGPXVUMQBUENL-NHFJDJAPSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-3-4-10-30-32-21-28(20-27(31(34)35)19-23-13-17-29(36-2)18-14-23)33(30)22-24-11-15-26(16-12-24)25-8-6-5-7-9-25/h5-9,11-18,20-21H,3-4,10,19,22H2,1-2H3,(H,34,35)/b27-20+.
What are the key properties of (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 480.61 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 67849210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).