[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate

C17H13ClO3 — CID 139234412

IUPAC[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClO3/c1-12(19)21-16-9-2-13(3-10-16)4-11-17(20)14-5-7-15(18)8-6-14/h2-11H,1H3/b11-4+
InChIKeyGKCKSGREESYXDL-NYYWCZLTSA-N
MW300.74 g/mol
LogP4.16
Rot. Bonds4

About [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate

[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 139234412) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID139234412
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClO3/c1-12(19)21-16-9-2-13(3-10-16)4-11-17(20)14-5-7-15(18)8-6-14/h2-11H,1H3/b11-4+
InChIKeyGKCKSGREESYXDL-NYYWCZLTSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 4659684
(4-chlorophenyl) acetate
CID 13410
[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
CID 58289351
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124619
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate (CID 139234412) is [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is GKCKSGREESYXDL-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-12(19)21-16-9-2-13(3-10-16)4-11-17(20)14-5-7-15(18)8-6-14/h2-11H,1H3/b11-4+.
What are the key properties of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 300.74 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 139234412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).