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

C24H25ClN2O4 — CID 15144939

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(O)c(O)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C24H25ClN2O4/c1-2-3-8-23-26-14-19(27(23)15-17-6-4-5-7-20(17)25)13-18(24(30)31)11-16-9-10-21(28)22(29)12-16/h4-7,9-10,12-14,28-29H,2-3,8,11,15H2,1H3,(H,30,31)/b18-13+
InChIKeyFWBPMNPTPSMCQQ-QGOAFFKASA-N
MW440.93 g/mol
LogP5.05
Rot. Bonds9

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid (PubChem CID 15144939) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid
PubChem CID15144939
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(O)c(O)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C24H25ClN2O4/c1-2-3-8-23-26-14-19(27(23)15-17-6-4-5-7-20(17)25)13-18(24(30)31)11-16-9-10-21(28)22(29)12-16/h4-7,9-10,12-14,28-29H,2-3,8,11,15H2,1H3,(H,30,31)/b18-13+
InChIKeyFWBPMNPTPSMCQQ-QGOAFFKASA-N
XLogP5.05
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid (CID 15144939) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc(O)c(O)c2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid?
The InChIKey is FWBPMNPTPSMCQQ-QGOAFFKASA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-2-3-8-23-26-14-19(27(23)15-17-6-4-5-7-20(17)25)13-18(24(30)31)11-16-9-10-21(28)22(29)12-16/h4-7,9-10,12-14,28-29H,2-3,8,11,15H2,1H3,(H,30,31)/b18-13+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 440.93 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 15144939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).