[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate

C23H17ClO3 — CID 3475922

IUPAC[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
SMILESCc1ccc(C(=O)C=Cc2cccc(OC(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C23H17ClO3/c1-16-9-12-18(13-10-16)22(25)14-11-17-5-4-6-19(15-17)27-23(26)20-7-2-3-8-21(20)24/h2-15H,1H3
InChIKeyHJJYAWNXLZVSAD-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.76
Rot. Bonds5

About [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate

[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate (PubChem CID 3475922) has the molecular formula C23H17ClO3 and a molecular weight of 376.84 g/mol. Its IUPAC name is [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
PubChem CID3475922
Molecular FormulaC23H17ClO3
Molecular Weight376.84 g/mol
Exact Mass376.09
IUPAC Name[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
SMILESCc1ccc(C(=O)C=Cc2cccc(OC(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C23H17ClO3/c1-16-9-12-18(13-10-16)22(25)14-11-17-5-4-6-19(15-17)27-23(26)20-7-2-3-8-21(20)24/h2-15H,1H3
InChIKeyHJJYAWNXLZVSAD-UHFFFAOYSA-N
XLogP5.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.76
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-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6267120
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
[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-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 3535190
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
CID 5087937

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate (CID 3475922) is [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate is Cc1ccc(C(=O)C=Cc2cccc(OC(=O)c3ccccc3Cl)c2)cc1.
What is the InChIKey of [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate?
The InChIKey is HJJYAWNXLZVSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO3/c1-16-9-12-18(13-10-16)22(25)14-11-17-5-4-6-19(15-17)27-23(26)20-7-2-3-8-21(20)24/h2-15H,1H3.
What are the key properties of [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate?
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate has a molecular weight of 376.84 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3475922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).