3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide

C17H14ClNO4 — CID 4263710

IUPAC3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClNO4/c1-21-14-6-4-12(18)9-13(14)19-17(20)7-3-11-2-5-15-16(8-11)23-10-22-15/h2-9H,10H2,1H3,(H,19,20)
InChIKeyPKLDTUMJODOHSN-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.73
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 4263710) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
PubChem CID4263710
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClNO4/c1-21-14-6-4-12(18)9-13(14)19-17(20)7-3-11-2-5-15-16(8-11)23-10-22-15/h2-9H,10H2,1H3,(H,19,20)
InChIKeyPKLDTUMJODOHSN-UHFFFAOYSA-N
XLogP3.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 7921757
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 6069350
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-nitrophenyl)prop-2-enamide
CID 19168176
(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide
CID 60575422

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide (CID 4263710) is 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide is COc1ccc(Cl)cc1NC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The InChIKey is PKLDTUMJODOHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-21-14-6-4-12(18)9-13(14)19-17(20)7-3-11-2-5-15-16(8-11)23-10-22-15/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 331.76 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4263710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).