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

C23H23ClN2O2 — CID 10475763

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid
SMILESCCCCc1ncc(/C=C(/C(=O)O)c2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C23H23ClN2O2/c1-2-3-13-22-25-15-19(26(22)16-18-11-7-8-12-21(18)24)14-20(23(27)28)17-9-5-4-6-10-17/h4-12,14-15H,2-3,13,16H2,1H3,(H,27,28)/b20-14+
InChIKeyFCVOEGWDKXYXDL-XSFVSMFZSA-N
MW394.90 g/mol
LogP5.55
Rot. Bonds8

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid (PubChem CID 10475763) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid
PubChem CID10475763
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid
SMILESCCCCc1ncc(/C=C(/C(=O)O)c2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C23H23ClN2O2/c1-2-3-13-22-25-15-19(26(22)16-18-11-7-8-12-21(18)24)14-20(23(27)28)17-9-5-4-6-10-17/h4-12,14-15H,2-3,13,16H2,1H3,(H,27,28)/b20-14+
InChIKeyFCVOEGWDKXYXDL-XSFVSMFZSA-N
XLogP5.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.55
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]-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid (CID 10475763) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid is CCCCc1ncc(/C=C(/C(=O)O)c2ccccc2)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid?
The InChIKey is FCVOEGWDKXYXDL-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-2-3-13-22-25-15-19(26(22)16-18-11-7-8-12-21(18)24)14-20(23(27)28)17-9-5-4-6-10-17/h4-12,14-15H,2-3,13,16H2,1H3,(H,27,28)/b20-14+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-phenylprop-2-enoic acid has a molecular weight of 394.90 g/mol, XLogP of 5.55, 8 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]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 10475763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).