(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid

C25H25ClN2O4 — CID 15144934

IUPAC(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C25H25ClN2O4/c1-2-3-8-24-27-14-20(28(24)15-18-6-4-5-7-21(18)26)13-19(25(29)30)11-17-9-10-22-23(12-17)32-16-31-22/h4-7,9-10,12-14H,2-3,8,11,15-16H2,1H3,(H,29,30)/b19-13+
InChIKeyTYIGSAOZRFQDSQ-CPNJWEJPSA-N
MW452.94 g/mol
LogP5.37
Rot. Bonds9

About (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid

(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 15144934) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
PubChem CID15144934
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C25H25ClN2O4/c1-2-3-8-24-27-14-20(28(24)15-18-6-4-5-7-21(18)26)13-19(25(29)30)11-17-9-10-22-23(12-17)32-16-31-22/h4-7,9-10,12-14H,2-3,8,11,15-16H2,1H3,(H,29,30)/b19-13+
InChIKeyTYIGSAOZRFQDSQ-CPNJWEJPSA-N
XLogP5.37
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (CID 15144934) is (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The InChIKey is TYIGSAOZRFQDSQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-2-3-8-24-27-14-20(28(24)15-18-6-4-5-7-21(18)26)13-19(25(29)30)11-17-9-10-22-23(12-17)32-16-31-22/h4-7,9-10,12-14H,2-3,8,11,15-16H2,1H3,(H,29,30)/b19-13+.
What are the key properties of (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
(E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 452.94 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-ylmethyl)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 15144934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).