[(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate

C27H24N2O2 — CID 5335955

IUPAC[(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/C(=C/c2nccn2Cc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24N2O2/c1-20-8-12-23(13-9-20)25(31-27(30)24-14-10-21(2)11-15-24)18-26-28-16-17-29(26)19-22-6-4-3-5-7-22/h3-18H,19H2,1-2H3/b25-18+
InChIKeyAHNGKJWRPKYOMT-XIEYBQDHSA-N
MW408.50 g/mol
LogP5.90
Rot. Bonds6

About [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate

[(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate (PubChem CID 5335955) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate
PubChem CID5335955
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name[(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/C(=C/c2nccn2Cc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24N2O2/c1-20-8-12-23(13-9-20)25(31-27(30)24-14-10-21(2)11-15-24)18-26-28-16-17-29(26)19-22-6-4-3-5-7-22/h3-18H,19H2,1-2H3/b25-18+
InChIKeyAHNGKJWRPKYOMT-XIEYBQDHSA-N
XLogP5.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate?
The IUPAC name of [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate (CID 5335955) is [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate.
What is the SMILES notation for [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate?
The canonical SMILES for [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate is Cc1ccc(C(=O)O/C(=C/c2nccn2Cc2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate?
The InChIKey is AHNGKJWRPKYOMT-XIEYBQDHSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-20-8-12-23(13-9-20)25(31-27(30)24-14-10-21(2)11-15-24)18-26-28-16-17-29(26)19-22-6-4-3-5-7-22/h3-18H,19H2,1-2H3/b25-18+.
What are the key properties of [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate?
[(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate has a molecular weight of 408.50 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(1-benzylimidazol-2-yl)-1-(4-methylphenyl)ethenyl] 4-methylbenzoate is sourced from PubChem (CID 5335955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).