1-(4-benzoylphenyl)prop-2-en-1-one

C16H11O2+ — CID 123338354

IUPAC1-(4-benzoylphenyl)prop-2-en-1-one
SMILES[H]/[C+]=C/C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H11O2/c1-2-15(17)12-8-10-14(11-9-12)16(18)13-6-4-3-5-7-13/h1-11H/q+1
InChIKeyFZCAJAYOPYGLSN-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.09
Rot. Bonds4

About 1-(4-benzoylphenyl)prop-2-en-1-one

1-(4-benzoylphenyl)prop-2-en-1-one (PubChem CID 123338354) has the molecular formula C16H11O2+ and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-(4-benzoylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-benzoylphenyl)prop-2-en-1-one
PubChem CID123338354
Molecular FormulaC16H11O2+
Molecular Weight235.26 g/mol
Exact Mass235.08
IUPAC Name1-(4-benzoylphenyl)prop-2-en-1-one
SMILES[H]/[C+]=C/C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H11O2/c1-2-15(17)12-8-10-14(11-9-12)16(18)13-6-4-3-5-7-13/h1-11H/q+1
InChIKeyFZCAJAYOPYGLSN-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphenylmethanone
CID 3102
1-(4-benzoylphenyl)-2-iminoethanone
CID 57228817
diphenylmethanone;gold
CID 174931146
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
bis(diphenylmethanone);dihydrochloride
CID 69107757
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
diphenylmethanone;hydron;fluoride
CID 21465824
magnesium;diphenylmethanone;hydride
CID 175114327
diphenylmethanone;ethane
CID 158014879
phenyl-(4-phenylphenyl)methanone
CID 155775877
(4-hydroxyphenyl)-phenylmethanone
CID 139062648

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-benzoylphenyl)prop-2-en-1-one (CID 123338354) is 1-(4-benzoylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-benzoylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-benzoylphenyl)prop-2-en-1-one is [H]/[C+]=C/C(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(4-benzoylphenyl)prop-2-en-1-one?
The InChIKey is FZCAJAYOPYGLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11O2/c1-2-15(17)12-8-10-14(11-9-12)16(18)13-6-4-3-5-7-13/h1-11H/q+1.
What are the key properties of 1-(4-benzoylphenyl)prop-2-en-1-one?
1-(4-benzoylphenyl)prop-2-en-1-one has a molecular weight of 235.26 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylphenyl)prop-2-en-1-one is sourced from PubChem (CID 123338354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).