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

C22H23ClN2O3 — CID 10453511

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccoc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O3/c1-2-3-8-21-24-13-19(25(21)14-17-6-4-5-7-20(17)23)12-18(22(26)27)11-16-9-10-28-15-16/h4-7,9-10,12-13,15H,2-3,8,11,14H2,1H3,(H,26,27)/b18-12+
InChIKeyQPMQIAPBFRHYNX-LDADJPATSA-N
MW398.89 g/mol
LogP5.23
Rot. Bonds9

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid (PubChem CID 10453511) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid
PubChem CID10453511
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccoc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O3/c1-2-3-8-21-24-13-19(25(21)14-17-6-4-5-7-20(17)23)12-18(22(26)27)11-16-9-10-28-15-16/h4-7,9-10,12-13,15H,2-3,8,11,14H2,1H3,(H,26,27)/b18-12+
InChIKeyQPMQIAPBFRHYNX-LDADJPATSA-N
XLogP5.23
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.23
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-(furan-3-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid (CID 10453511) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccoc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid?
The InChIKey is QPMQIAPBFRHYNX-LDADJPATSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-2-3-8-21-24-13-19(25(21)14-17-6-4-5-7-20(17)23)12-18(22(26)27)11-16-9-10-28-15-16/h4-7,9-10,12-13,15H,2-3,8,11,14H2,1H3,(H,26,27)/b18-12+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-3-ylmethyl)prop-2-enoic acid has a molecular weight of 398.89 g/mol, XLogP of 5.23, 9 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-(furan-3-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 10453511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).