(2-oxo-1,2-diphenylethyl) 4-chlorobenzoate

C21H15ClO3 — CID 3602063

IUPAC(2-oxo-1,2-diphenylethyl) 4-chlorobenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClO3/c22-18-13-11-17(12-14-18)21(24)25-20(16-9-5-2-6-10-16)19(23)15-7-3-1-4-8-15/h1-14,20H
InChIKeyYTEZSLKJBXSBOP-UHFFFAOYSA-N
MW350.80 g/mol
LogP5.12
Rot. Bonds5

About (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate

(2-oxo-1,2-diphenylethyl) 4-chlorobenzoate (PubChem CID 3602063) has the molecular formula C21H15ClO3 and a molecular weight of 350.80 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 4-chlorobenzoate
PubChem CID3602063
Molecular FormulaC21H15ClO3
Molecular Weight350.80 g/mol
Exact Mass350.07
IUPAC Name(2-oxo-1,2-diphenylethyl) 4-chlorobenzoate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClO3/c22-18-13-11-17(12-14-18)21(24)25-20(16-9-5-2-6-10-16)19(23)15-7-3-1-4-8-15/h1-14,20H
InChIKeyYTEZSLKJBXSBOP-UHFFFAOYSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.80
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate (CID 3602063) is (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate is O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate?
The InChIKey is YTEZSLKJBXSBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO3/c22-18-13-11-17(12-14-18)21(24)25-20(16-9-5-2-6-10-16)19(23)15-7-3-1-4-8-15/h1-14,20H.
What are the key properties of (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate?
(2-oxo-1,2-diphenylethyl) 4-chlorobenzoate has a molecular weight of 350.80 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 4-chlorobenzoate is sourced from PubChem (CID 3602063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).