[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate

C22H15ClO3 — CID 5088603

IUPAC[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
SMILESO=C(C=Cc1cccc(OC(=O)c2ccccc2Cl)c1)c1ccccc1
InChIInChI=1S/C22H15ClO3/c23-20-12-5-4-11-19(20)22(25)26-18-10-6-7-16(15-18)13-14-21(24)17-8-2-1-3-9-17/h1-15H
InChIKeyJXQFGEIABIRXRJ-UHFFFAOYSA-N
MW362.81 g/mol
LogP5.46
Rot. Bonds5

About [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate

[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate (PubChem CID 5088603) has the molecular formula C22H15ClO3 and a molecular weight of 362.81 g/mol. Its IUPAC name is [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
PubChem CID5088603
Molecular FormulaC22H15ClO3
Molecular Weight362.81 g/mol
Exact Mass362.07
IUPAC Name[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
SMILESO=C(C=Cc1cccc(OC(=O)c2ccccc2Cl)c1)c1ccccc1
InChIInChI=1S/C22H15ClO3/c23-20-12-5-4-11-19(20)22(25)26-18-10-6-7-16(15-18)13-14-21(24)17-8-2-1-3-9-17/h1-15H
InChIKeyJXQFGEIABIRXRJ-UHFFFAOYSA-N
XLogP5.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.81
LogP ≤ 55.46
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

[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
CID 5087937
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
CID 94844498
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458
[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6124036
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6267120

Frequently Asked Questions

What is the IUPAC name of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate?
The IUPAC name of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate (CID 5088603) is [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate is O=C(C=Cc1cccc(OC(=O)c2ccccc2Cl)c1)c1ccccc1.
What is the InChIKey of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate?
The InChIKey is JXQFGEIABIRXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClO3/c23-20-12-5-4-11-19(20)22(25)26-18-10-6-7-16(15-18)13-14-21(24)17-8-2-1-3-9-17/h1-15H.
What are the key properties of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate?
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate has a molecular weight of 362.81 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate is sourced from PubChem (CID 5088603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).