1-(3,4-diethoxyphenyl)prop-2-en-1-one

C13H16O3 — CID 114982504

IUPAC1-(3,4-diethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C13H16O3/c1-4-11(14)10-7-8-12(15-5-2)13(9-10)16-6-3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyPDHCSZLVGLTXKI-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.85
Rot. Bonds6

About 1-(3,4-diethoxyphenyl)prop-2-en-1-one

1-(3,4-diethoxyphenyl)prop-2-en-1-one (PubChem CID 114982504) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)prop-2-en-1-one
PubChem CID114982504
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(3,4-diethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C13H16O3/c1-4-11(14)10-7-8-12(15-5-2)13(9-10)16-6-3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyPDHCSZLVGLTXKI-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4-diethoxyphenyl)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

bis(3,4-diethoxyphenyl)methanone
CID 135325793
1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one
CID 90156822
1-(3,4-diethoxyphenyl)pent-4-en-1-one
CID 114974982
ethyl 3,4-diethoxybenzoate
CID 586407
1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one
CID 83959394
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
ethyl 4-prop-2-enoylbenzoate
CID 14093547

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3,4-diethoxyphenyl)prop-2-en-1-one (CID 114982504) is 1-(3,4-diethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3,4-diethoxyphenyl)prop-2-en-1-one is C=CC(=O)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-(3,4-diethoxyphenyl)prop-2-en-1-one?
The InChIKey is PDHCSZLVGLTXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-11(14)10-7-8-12(15-5-2)13(9-10)16-6-3/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)prop-2-en-1-one?
1-(3,4-diethoxyphenyl)prop-2-en-1-one has a molecular weight of 220.27 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 114982504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).