(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide

C18H14ClNO3 — CID 46887699

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3/c19-14-6-8-15(9-7-14)20-18(21)4-2-1-3-13-5-10-16-17(11-13)23-12-22-16/h1-11H,12H2,(H,20,21)/b3-1+,4-2+
InChIKeyVAEHJHVYENQCDK-ZPUQHVIOSA-N
MW327.77 g/mol
LogP4.28
Rot. Bonds4

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide (PubChem CID 46887699) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide
PubChem CID46887699
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3/c19-14-6-8-15(9-7-14)20-18(21)4-2-1-3-13-5-10-16-17(11-13)23-12-22-16/h1-11H,12H2,(H,20,21)/b3-1+,4-2+
InChIKeyVAEHJHVYENQCDK-ZPUQHVIOSA-N
XLogP4.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide (CID 46887699) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide?
The InChIKey is VAEHJHVYENQCDK-ZPUQHVIOSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-14-6-8-15(9-7-14)20-18(21)4-2-1-3-13-5-10-16-17(11-13)23-12-22-16/h1-11H,12H2,(H,20,21)/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide has a molecular weight of 327.77 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)penta-2,4-dienamide is sourced from PubChem (CID 46887699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).