ethylbenzene;1-phenylprop-2-en-1-one

C17H18O — CID 174476898

IUPACethylbenzene;1-phenylprop-2-en-1-one
SMILESC=CC(=O)c1ccccc1.CCc1ccccc1
InChIInChI=1S/C9H8O.C8H10/c1-2-9(10)8-6-4-3-5-7-8;1-2-8-6-4-3-5-7-8/h2-7H,1H2;3-7H,2H2,1H3
InChIKeyWSCOSUGJHIJHGA-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.30
Rot. Bonds3

About ethylbenzene;1-phenylprop-2-en-1-one

ethylbenzene;1-phenylprop-2-en-1-one (PubChem CID 174476898) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is ethylbenzene;1-phenylprop-2-en-1-one.

Molecular Properties

Compound Nameethylbenzene;1-phenylprop-2-en-1-one
PubChem CID174476898
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Nameethylbenzene;1-phenylprop-2-en-1-one
SMILESC=CC(=O)c1ccccc1.CCc1ccccc1
InChIInChI=1S/C9H8O.C8H10/c1-2-9(10)8-6-4-3-5-7-8;1-2-8-6-4-3-5-7-8/h2-7H,1H2;3-7H,2H2,1H3
InChIKeyWSCOSUGJHIJHGA-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethylbenzene;1-phenylprop-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

methanamine;1-phenylprop-2-en-1-one
CID 91395058
benzoic acid;ethylbenzene;formic acid
CID 141050688
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one
CID 54435609
butane-2,3-dione;ethylbenzene
CID 174875574
1-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 51050714
ethylcyclodecapentaene
CID 90861705
acetic acid;ethane;ethylbenzene;methane
CID 159768897
1,2-diethylbenzene;ethylbenzene;molybdenum
CID 174058694
ethyl 4-prop-2-enoylbenzoate
CID 14093547
ethane;ethylbenzene;methanol
CID 90833594
ethylbenzene;molybdenum
CID 161189179

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;1-phenylprop-2-en-1-one?
The IUPAC name of ethylbenzene;1-phenylprop-2-en-1-one (CID 174476898) is ethylbenzene;1-phenylprop-2-en-1-one.
What is the SMILES notation for ethylbenzene;1-phenylprop-2-en-1-one?
The canonical SMILES for ethylbenzene;1-phenylprop-2-en-1-one is C=CC(=O)c1ccccc1.CCc1ccccc1.
What is the InChIKey of ethylbenzene;1-phenylprop-2-en-1-one?
The InChIKey is WSCOSUGJHIJHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C8H10/c1-2-9(10)8-6-4-3-5-7-8;1-2-8-6-4-3-5-7-8/h2-7H,1H2;3-7H,2H2,1H3.
What are the key properties of ethylbenzene;1-phenylprop-2-en-1-one?
ethylbenzene;1-phenylprop-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;1-phenylprop-2-en-1-one is sourced from PubChem (CID 174476898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).