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

C25H27ClN2O3 — CID 15144933

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccc(OC)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN2O3/c1-3-4-12-24-27-16-21(28(24)17-19-9-5-6-11-23(19)26)15-20(25(29)30)13-18-8-7-10-22(14-18)31-2/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H,29,30)/b20-15+
InChIKeyBCABMCCWTBWPCN-HMMYKYKNSA-N
MW438.96 g/mol
LogP5.65
Rot. Bonds10

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid (PubChem CID 15144933) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid
PubChem CID15144933
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccc(OC)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN2O3/c1-3-4-12-24-27-16-21(28(24)17-19-9-5-6-11-23(19)26)15-20(25(29)30)13-18-8-7-10-22(14-18)31-2/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H,29,30)/b20-15+
InChIKeyBCABMCCWTBWPCN-HMMYKYKNSA-N
XLogP5.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.65
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-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid (CID 15144933) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccc(OC)c2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid?
The InChIKey is BCABMCCWTBWPCN-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-3-4-12-24-27-16-21(28(24)17-19-9-5-6-11-23(19)26)15-20(25(29)30)13-18-8-7-10-22(14-18)31-2/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H,29,30)/b20-15+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 438.96 g/mol, XLogP of 5.65, 10 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-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 15144933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).