[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate

C17H15ClO3 — CID 882294

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H15ClO3/c1-11-3-4-12(2)15(9-11)16(19)10-21-17(20)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3
InChIKeyUCJKEKLQRBWILY-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.00
Rot. Bonds4

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 882294) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
PubChem CID882294
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H15ClO3/c1-11-3-4-12(2)15(9-11)16(19)10-21-17(20)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3
InChIKeyUCJKEKLQRBWILY-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681082
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823626
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2448864
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485085
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515362
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
2-(4-chloro-2-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625071

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate (CID 882294) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate is Cc1ccc(C)c(C(=O)COC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is UCJKEKLQRBWILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-11-3-4-12(2)15(9-11)16(19)10-21-17(20)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 302.76 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 882294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).