(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid

C23H25ClN2O3 — CID 15229024

IUPAC(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(/Cc2ccc(C)o2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H25ClN2O3/c1-3-4-9-22-25-14-19(26(22)15-17-7-5-6-8-21(17)24)12-18(23(27)28)13-20-11-10-16(2)29-20/h5-8,10-12,14H,3-4,9,13,15H2,1-2H3,(H,27,28)/b18-12-
InChIKeyKRWRUCGEBTVGFF-PDGQHHTCSA-N
MW412.92 g/mol
LogP5.54
Rot. Bonds9

About (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid

(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid (PubChem CID 15229024) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid
PubChem CID15229024
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(/Cc2ccc(C)o2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H25ClN2O3/c1-3-4-9-22-25-14-19(26(22)15-17-7-5-6-8-21(17)24)12-18(23(27)28)13-20-11-10-16(2)29-20/h5-8,10-12,14H,3-4,9,13,15H2,1-2H3,(H,27,28)/b18-12-
InChIKeyKRWRUCGEBTVGFF-PDGQHHTCSA-N
XLogP5.54
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.54
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 (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid (CID 15229024) is (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(/Cc2ccc(C)o2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid?
The InChIKey is KRWRUCGEBTVGFF-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-3-4-9-22-25-14-19(26(22)15-17-7-5-6-8-21(17)24)12-18(23(27)28)13-20-11-10-16(2)29-20/h5-8,10-12,14H,3-4,9,13,15H2,1-2H3,(H,27,28)/b18-12-.
What are the key properties of (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid?
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid has a molecular weight of 412.92 g/mol, XLogP of 5.54, 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-[(5-methylfuran-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 15229024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).