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

C18H18O3 — CID 882281

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H18O3/c1-12-5-8-15(9-6-12)18(20)21-11-17(19)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3
InChIKeyYPYWONVYBBIDLQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.65
Rot. Bonds4

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

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate (PubChem CID 882281) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
PubChem CID882281
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C18H18O3/c1-12-5-8-15(9-6-12)18(20)21-11-17(19)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3
InChIKeyYPYWONVYBBIDLQ-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[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] 3,4,5-trimethoxybenzoate
CID 2572005
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 23931664
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42007014
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596681
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501118
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate (CID 882281) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is YPYWONVYBBIDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12-5-8-15(9-6-12)18(20)21-11-17(19)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 3.65, 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-methylbenzoate is sourced from PubChem (CID 882281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).