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

C17H13ClO3 — CID 139234408

IUPAC[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO3/c1-12(19)21-17-5-3-2-4-14(17)8-11-16(20)13-6-9-15(18)10-7-13/h2-11H,1H3/b11-8+
InChIKeyVPHMJDXSHZUJBH-DHZHZOJOSA-N
MW300.74 g/mol
LogP4.16
Rot. Bonds4

About [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate

[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 139234408) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID139234408
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO3/c1-12(19)21-17-5-3-2-4-14(17)8-11-16(20)13-6-9-15(18)10-7-13/h2-11H,1H3/b11-8+
InChIKeyVPHMJDXSHZUJBH-DHZHZOJOSA-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

7-oxabicyclo[2.2.1]hepta-1,3,5-triene;[2-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
CID 175221703
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 3506208
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
CID 89138557
CID 89138557
(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 47241616
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450
[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 71324556

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate (CID 139234408) is [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is VPHMJDXSHZUJBH-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-12(19)21-17-5-3-2-4-14(17)8-11-16(20)13-6-9-15(18)10-7-13/h2-11H,1H3/b11-8+.
What are the key properties of [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate?
[2-[(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 [2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 139234408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).