(4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one

C20H19ClO2 — CID 175846373

IUPAC(4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one
SMILESCC1(C)/C(=C/c2ccccc2)CC(=O)OC1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO2/c1-20(2)16(12-14-6-4-3-5-7-14)13-18(22)23-19(20)15-8-10-17(21)11-9-15/h3-12,19H,13H2,1-2H3/b16-12+
InChIKeyBCPKWJYSMRGKGF-FOWTUZBSSA-N
MW326.82 g/mol
LogP5.44
Rot. Bonds2

About (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one

(4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one (PubChem CID 175846373) has the molecular formula C20H19ClO2 and a molecular weight of 326.82 g/mol. Its IUPAC name is (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one
PubChem CID175846373
Molecular FormulaC20H19ClO2
Molecular Weight326.82 g/mol
Exact Mass326.11
IUPAC Name(4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one
SMILESCC1(C)/C(=C/c2ccccc2)CC(=O)OC1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO2/c1-20(2)16(12-14-6-4-3-5-7-14)13-18(22)23-19(20)15-8-10-17(21)11-9-15/h3-12,19H,13H2,1-2H3/b16-12+
InChIKeyBCPKWJYSMRGKGF-FOWTUZBSSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.82
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-Chlorophenyl)tetrahydrofuran-2(3H)-one
CID 86723
ethyl 3-[(5R)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl]benzoate
CID 44143787
6-{2-[8-(4-Chloro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461515
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate
CID 118720709
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate
CID 118720720
Ethyl alpha-butyl-alpha-(4-chlorophenyl)benzenepropanoate
CID 17938
(3-alpha,4-beta,6-alpha)-Tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-2H-pyran-2-one
CID 100079
Methanone, (3-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)phenyl)phenyl-
CID 3067129
6-(4-chlorophenyl)-3,5,5-trimethyldihydro-2H-pyran-2,4(3H)-dione
CID 4554745
(4-Chlorophenyl)methyl 2-phenylacetate
CID 252588
[(4-Chlorophenyl)-phenylmethyl] acetate
CID 346378
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, (3-alpha,4-alpha,6-alpha)-
CID 3058346

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one?
The IUPAC name of (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one (CID 175846373) is (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one.
What is the SMILES notation for (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one?
The canonical SMILES for (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one is CC1(C)/C(=C/c2ccccc2)CC(=O)OC1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one?
The InChIKey is BCPKWJYSMRGKGF-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H19ClO2/c1-20(2)16(12-14-6-4-3-5-7-14)13-18(22)23-19(20)15-8-10-17(21)11-9-15/h3-12,19H,13H2,1-2H3/b16-12+.
What are the key properties of (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one?
(4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one has a molecular weight of 326.82 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one is sourced from PubChem (CID 175846373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).