3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate

C19H16Cl2O3 — CID 102035567

IUPAC3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2O3/c1-13(22)12-19(23)24-11-10-18(14-2-6-16(20)7-3-14)15-4-8-17(21)9-5-15/h2-10H,11-12H2,1H3
InChIKeyFHQJBIKUUKRKKQ-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.95
Rot. Bonds6

About 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate

3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate (PubChem CID 102035567) has the molecular formula C19H16Cl2O3 and a molecular weight of 363.24 g/mol. Its IUPAC name is 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate
PubChem CID102035567
Molecular FormulaC19H16Cl2O3
Molecular Weight363.24 g/mol
Exact Mass362.05
IUPAC Name3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2O3/c1-13(22)12-19(23)24-11-10-18(14-2-6-16(20)7-3-14)15-4-8-17(21)9-5-15/h2-10H,11-12H2,1H3
InChIKeyFHQJBIKUUKRKKQ-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate
CID 102243525
2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
CID 12529177
ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate
CID 10707509
2-(4-chlorophenyl)propan-2-yl 2-aminoacetate
CID 175017464
1-chloro-4-[1-(4-chlorophenyl)-2-methoxyethenyl]benzene
CID 157400104
(Z)-1-(4-chlorophenyl)-4-methoxy-2-methylselanylbut-2-en-1-one
CID 15437283
N'-acetyl-4-chlorobenzohydrazide
CID 799230
[(E)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enyl] 3-oxobutanoate
CID 174670646
(3,4-dichlorophenyl)methyl 3-oxobutanoate
CID 3303006
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
[2-(acetyloxymethyl)-3,3-bis(4-chlorophenyl)prop-2-enyl] acetate
CID 102045286

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate?
The IUPAC name of 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate (CID 102035567) is 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate.
What is the SMILES notation for 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate?
The canonical SMILES for 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate?
The InChIKey is FHQJBIKUUKRKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2O3/c1-13(22)12-19(23)24-11-10-18(14-2-6-16(20)7-3-14)15-4-8-17(21)9-5-15/h2-10H,11-12H2,1H3.
What are the key properties of 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate?
3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate has a molecular weight of 363.24 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 102035567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).