(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid

C24H25ClN2O2 — CID 10409214

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid
SMILESCCCCc1ncc(/C(=C/C(=O)O)Cc2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-2-3-13-23-26-16-22(27(23)17-19-11-7-8-12-21(19)25)20(15-24(28)29)14-18-9-5-4-6-10-18/h4-12,15-16H,2-3,13-14,17H2,1H3,(H,28,29)/b20-15+
InChIKeyNYFJCSOZPSTSDE-HMMYKYKNSA-N
MW408.93 g/mol
LogP5.64
Rot. Bonds9

About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid (PubChem CID 10409214) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid
PubChem CID10409214
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid
SMILESCCCCc1ncc(/C(=C/C(=O)O)Cc2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-2-3-13-23-26-16-22(27(23)17-19-11-7-8-12-21(19)25)20(15-24(28)29)14-18-9-5-4-6-10-18/h4-12,15-16H,2-3,13-14,17H2,1H3,(H,28,29)/b20-15+
InChIKeyNYFJCSOZPSTSDE-HMMYKYKNSA-N
XLogP5.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid (CID 10409214) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid is CCCCc1ncc(/C(=C/C(=O)O)Cc2ccccc2)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid?
The InChIKey is NYFJCSOZPSTSDE-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-2-3-13-23-26-16-22(27(23)17-19-11-7-8-12-21(19)25)20(15-24(28)29)14-18-9-5-4-6-10-18/h4-12,15-16H,2-3,13-14,17H2,1H3,(H,28,29)/b20-15+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid has a molecular weight of 408.93 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid is sourced from PubChem (CID 10409214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).