ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate

C16H13ClO3 — CID 20515168

IUPACethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClO3/c1-2-20-16(19)15(18)13-9-8-12(10-14(13)17)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyMGJHATGSBGPSTQ-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.75
Rot. Bonds4

About ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate

ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate (PubChem CID 20515168) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate
PubChem CID20515168
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Nameethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClO3/c1-2-20-16(19)15(18)13-9-8-12(10-14(13)17)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyMGJHATGSBGPSTQ-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate (CID 20515168) is ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate?
The InChIKey is MGJHATGSBGPSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-2-20-16(19)15(18)13-9-8-12(10-14(13)17)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate?
ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate has a molecular weight of 288.73 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate is sourced from PubChem (CID 20515168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).