ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate

C17H15ClO3 — CID 134833299

IUPACethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO3/c1-2-21-17(20)14-5-3-12(4-6-14)11-16(19)13-7-9-15(18)10-8-13/h3-10H,2,11H2,1H3
InChIKeySBXPCHVTOQBTGN-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.94
Rot. Bonds5

About ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate

ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate (PubChem CID 134833299) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate
PubChem CID134833299
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Nameethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO3/c1-2-21-17(20)14-5-3-12(4-6-14)11-16(19)13-7-9-15(18)10-8-13/h3-10H,2,11H2,1H3
InChIKeySBXPCHVTOQBTGN-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate?
The IUPAC name of ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate (CID 134833299) is ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate is CCOC(=O)c1ccc(CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate?
The InChIKey is SBXPCHVTOQBTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-2-21-17(20)14-5-3-12(4-6-14)11-16(19)13-7-9-15(18)10-8-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate?
ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate has a molecular weight of 302.76 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chlorophenyl)-2-oxoethyl]benzoate is sourced from PubChem (CID 134833299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).