[3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene

C32H26Cl2O3 — CID 158978900

IUPAC[3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene
SMILESC=C.O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1.O=C(c1ccccc1)C1OC1c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO2.C15H11ClO.C2H4/c16-12-8-6-11(7-9-12)14-15(18-14)13(17)10-4-2-1-3-5-10;16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13;1-2/h1-9,14-15H;1-11H;1-2H2/b;11-8+;
InChIKeyJOSYXMYVTMJLOU-GRQPBFIBSA-N
MW529.46 g/mol
LogP8.70
Rot. Bonds6

About [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene

[3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene (PubChem CID 158978900) has the molecular formula C32H26Cl2O3 and a molecular weight of 529.46 g/mol. Its IUPAC name is [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene.

Molecular Properties

Compound Name[3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene
PubChem CID158978900
Molecular FormulaC32H26Cl2O3
Molecular Weight529.46 g/mol
Exact Mass528.13
IUPAC Name[3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene
SMILESC=C.O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1.O=C(c1ccccc1)C1OC1c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClO2.C15H11ClO.C2H4/c16-12-8-6-11(7-9-12)14-15(18-14)13(17)10-4-2-1-3-5-10;16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13;1-2/h1-9,14-15H;1-11H;1-2H2/b;11-8+;
InChIKeyJOSYXMYVTMJLOU-GRQPBFIBSA-N
XLogP8.70
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(Z)-3-[4-[(1S)-2,2-dichlorocyclopropyl]phenyl]-1-phenylprop-2-en-1-one
CID 92909334
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene?
The IUPAC name of [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene (CID 158978900) is [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene.
What is the SMILES notation for [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene?
The canonical SMILES for [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene is C=C.O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1.O=C(c1ccccc1)C1OC1c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene?
The InChIKey is JOSYXMYVTMJLOU-GRQPBFIBSA-N. The full InChI is InChI=1S/C15H11ClO2.C15H11ClO.C2H4/c16-12-8-6-11(7-9-12)14-15(18-14)13(17)10-4-2-1-3-5-10;16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13;1-2/h1-9,14-15H;1-11H;1-2H2/b;11-8+;.
What are the key properties of [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene?
[3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene has a molecular weight of 529.46 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)oxiran-2-yl]-phenylmethanone;(E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one;ethene is sourced from PubChem (CID 158978900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).