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

C22H23ClN2O3 — CID 11741610

IUPAC(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(/Cc2ccco2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O3/c1-2-3-10-21-24-14-18(25(21)15-16-7-4-5-9-20(16)23)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12-
InChIKeyZRLLCAWDFVMQHH-ATVHPVEESA-N
MW398.89 g/mol
LogP5.23
Rot. Bonds9

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

(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid (PubChem CID 11741610) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
PubChem CID11741610
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(/Cc2ccco2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O3/c1-2-3-10-21-24-14-18(25(21)15-16-7-4-5-9-20(16)23)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12-
InChIKeyZRLLCAWDFVMQHH-ATVHPVEESA-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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Related Compounds

methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate
CID 10341627
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
CID 15144940
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid
CID 15144936
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391
(E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]but-3-enoate
CID 19936739
[3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate
CID 54308680
methyl (E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-3-enoate
CID 10337714
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
CID 19780298
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid (CID 11741610) is (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(/Cc2ccco2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid?
The InChIKey is ZRLLCAWDFVMQHH-ATVHPVEESA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-2-3-10-21-24-14-18(25(21)15-16-7-4-5-9-20(16)23)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12-.
What are the key properties of (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid?
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-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 (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 11741610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).