(E)-4-(2-benzoylphenyl)but-3-en-2-one

C17H14O2 — CID 135039520

IUPAC(E)-4-(2-benzoylphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C17H14O2/c1-13(18)11-12-14-7-5-6-10-16(14)17(19)15-8-3-2-4-9-15/h2-12H,1H3/b12-11+
InChIKeyLPAMYOMGJWKRAD-VAWYXSNFSA-N
MW250.30 g/mol
LogP3.52
Rot. Bonds4

About (E)-4-(2-benzoylphenyl)but-3-en-2-one

(E)-4-(2-benzoylphenyl)but-3-en-2-one (PubChem CID 135039520) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (E)-4-(2-benzoylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-benzoylphenyl)but-3-en-2-one
PubChem CID135039520
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(E)-4-(2-benzoylphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C17H14O2/c1-13(18)11-12-14-7-5-6-10-16(14)17(19)15-8-3-2-4-9-15/h2-12H,1H3/b12-11+
InChIKeyLPAMYOMGJWKRAD-VAWYXSNFSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone
CID 173151442
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
CID 10878239
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
CID 101375200
1-(2-benzoylphenyl)ethanone;molecular nitrogen
CID 174779565
ethyl 3-[2-(3-methylbenzoyl)phenyl]prop-2-enoate
CID 68696894
9H-carbazole;phenyl-[2-(2-phenylethenyl)phenyl]methanone
CID 162206940
ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone
CID 142248787
acetic acid;diphenylmethanone;hydrate
CID 161284686

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-benzoylphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-benzoylphenyl)but-3-en-2-one (CID 135039520) is (E)-4-(2-benzoylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-benzoylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-benzoylphenyl)but-3-en-2-one is CC(=O)/C=C/c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of (E)-4-(2-benzoylphenyl)but-3-en-2-one?
The InChIKey is LPAMYOMGJWKRAD-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H14O2/c1-13(18)11-12-14-7-5-6-10-16(14)17(19)15-8-3-2-4-9-15/h2-12H,1H3/b12-11+.
What are the key properties of (E)-4-(2-benzoylphenyl)but-3-en-2-one?
(E)-4-(2-benzoylphenyl)but-3-en-2-one has a molecular weight of 250.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-benzoylphenyl)but-3-en-2-one is sourced from PubChem (CID 135039520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).