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

C18H21ClN2O2 — CID 10336899

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\C)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-3-4-9-17-20-11-15(10-13(2)18(22)23)21(17)12-14-7-5-6-8-16(14)19/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23)/b13-10+
InChIKeyAMJFHPJFNAOTEM-JLHYYAGUSA-N
MW332.83 g/mol
LogP4.42
Rot. Bonds7

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid (PubChem CID 10336899) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid
PubChem CID10336899
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\C)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-3-4-9-17-20-11-15(10-13(2)18(22)23)21(17)12-14-7-5-6-8-16(14)19/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23)/b13-10+
InChIKeyAMJFHPJFNAOTEM-JLHYYAGUSA-N
XLogP4.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.42
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-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid (CID 10336899) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid is CCCCc1ncc(/C=C(\C)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid?
The InChIKey is AMJFHPJFNAOTEM-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-3-4-9-17-20-11-15(10-13(2)18(22)23)21(17)12-14-7-5-6-8-16(14)19/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23)/b13-10+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid has a molecular weight of 332.83 g/mol, XLogP of 4.42, 7 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-methylprop-2-enoic acid is sourced from PubChem (CID 10336899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).