1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one

C18H16O3 — CID 90156822

IUPAC1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C(=O)c2ccccc2)c(OCC)c1
InChIInChI=1S/C18H16O3/c1-3-16(19)14-10-11-15(17(12-14)21-4-2)18(20)13-8-6-5-7-9-13/h3,5-12H,1,4H2,2H3
InChIKeyNWKUHPPRQDMYGS-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.68
Rot. Bonds6

About 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one

1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one (PubChem CID 90156822) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one
PubChem CID90156822
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C(=O)c2ccccc2)c(OCC)c1
InChIInChI=1S/C18H16O3/c1-3-16(19)14-10-11-15(17(12-14)21-4-2)18(20)13-8-6-5-7-9-13/h3,5-12H,1,4H2,2H3
InChIKeyNWKUHPPRQDMYGS-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-benzoyl-3-ethoxyphenyl)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

(4-amino-2-ethoxyphenyl)-phenylmethanone
CID 23323350
1-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 114982504
(4-ethoxy-2,5-dimethylphenyl)-phenylmethanone
CID 82628812
1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
CID 141351016
4-benzoyl-3-butoxybenzoic acid
CID 21440121
(2-chloro-4,5-diethoxyphenyl)-phenylmethanone
CID 43340750
(2-bromo-4,5-diethoxyphenyl)-phenylmethanone
CID 43162233
[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
CID 22643675
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
(2-ethoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43161508
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
(4-benzoylphenyl) 2-ethoxybenzoate
CID 1234623

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one (CID 90156822) is 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one is C=CC(=O)c1ccc(C(=O)c2ccccc2)c(OCC)c1.
What is the InChIKey of 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is NWKUHPPRQDMYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-3-16(19)14-10-11-15(17(12-14)21-4-2)18(20)13-8-6-5-7-9-13/h3,5-12H,1,4H2,2H3.
What are the key properties of 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one?
1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 280.32 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-3-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90156822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).