(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide

C16H12ClNO3 — CID 692455

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12ClNO3/c17-12-4-1-11(2-5-12)3-8-16(19)18-13-6-7-14-15(9-13)21-10-20-14/h1-9H,10H2,(H,18,19)/b8-3+
InChIKeyRDALBMXCSCTGOI-FPYGCLRLSA-N
MW301.73 g/mol
LogP3.72
Rot. Bonds3

About (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 692455) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
PubChem CID692455
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12ClNO3/c17-12-4-1-11(2-5-12)3-8-16(19)18-13-6-7-14-15(9-13)21-10-20-14/h1-9H,10H2,(H,18,19)/b8-3+
InChIKeyRDALBMXCSCTGOI-FPYGCLRLSA-N
XLogP3.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide (CID 692455) is (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is RDALBMXCSCTGOI-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-12-4-1-11(2-5-12)3-8-16(19)18-13-6-7-14-15(9-13)21-10-20-14/h1-9H,10H2,(H,18,19)/b8-3+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 301.73 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 692455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).