1-(3-benzoylphenyl)-2-methylprop-2-en-1-one

C17H14O2 — CID 173413360

IUPAC1-(3-benzoylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C17H14O2/c1-12(2)16(18)14-9-6-10-15(11-14)17(19)13-7-4-3-5-8-13/h3-11H,1H2,2H3
InChIKeyHTBHBIXQGSHRIL-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.68
Rot. Bonds4

About 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one

1-(3-benzoylphenyl)-2-methylprop-2-en-1-one (PubChem CID 173413360) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-benzoylphenyl)-2-methylprop-2-en-1-one
PubChem CID173413360
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name1-(3-benzoylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C17H14O2/c1-12(2)16(18)14-9-6-10-15(11-14)17(19)13-7-4-3-5-8-13/h3-11H,1H2,2H3
InChIKeyHTBHBIXQGSHRIL-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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

(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
methyl 3-(2-methylprop-2-enoyl)benzoate
CID 146011014
1-(3-fluorophenyl)-2-methylprop-2-en-1-one
CID 11159505
[3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone
CID 167178533
acetic acid;diphenylmethanone;hydrate
CID 161284686
[3-(4-phenylbenzoyl)phenyl]-(4-phenylphenyl)methanone
CID 19009361
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
3-(3-carboxybenzoyl)benzoic acid
CID 754396

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one (CID 173413360) is 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one?
The InChIKey is HTBHBIXQGSHRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-12(2)16(18)14-9-6-10-15(11-14)17(19)13-7-4-3-5-8-13/h3-11H,1H2,2H3.
What are the key properties of 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one?
1-(3-benzoylphenyl)-2-methylprop-2-en-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 173413360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).