(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one

C16H10Cl2O3 — CID 51665567

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2O3/c17-12-4-3-11(8-13(12)18)14(19)5-1-10-2-6-15-16(7-10)21-9-20-15/h1-8H,9H2/b5-1-
InChIKeyKCLBODQDAWQYPQ-KTAJNNJTSA-N
MW321.16 g/mol
LogP4.62
Rot. Bonds3

About (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one

(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 51665567) has the molecular formula C16H10Cl2O3 and a molecular weight of 321.16 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID51665567
Molecular FormulaC16H10Cl2O3
Molecular Weight321.16 g/mol
Exact Mass320.00
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2O3/c17-12-4-3-11(8-13(12)18)14(19)5-1-10-2-6-15-16(7-10)21-9-20-15/h1-8H,9H2/b5-1-
InChIKeyKCLBODQDAWQYPQ-KTAJNNJTSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one 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

(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 123340049
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one (CID 51665567) is (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is KCLBODQDAWQYPQ-KTAJNNJTSA-N. The full InChI is InChI=1S/C16H10Cl2O3/c17-12-4-3-11(8-13(12)18)14(19)5-1-10-2-6-15-16(7-10)21-9-20-15/h1-8H,9H2/b5-1-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 321.16 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 51665567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).