[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate

C25H24O4 — CID 7239727

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2ccc(COc3ccccc3)cc2)cc1C
InChIInChI=1S/C25H24O4/c1-17-13-19(3)23(14-18(17)2)24(26)16-29-25(27)21-11-9-20(10-12-21)15-28-22-7-5-4-6-8-22/h4-14H,15-16H2,1-3H3
InChIKeyPRTSGTASXNAVNH-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.23
Rot. Bonds7

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate (PubChem CID 7239727) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate
PubChem CID7239727
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2ccc(COc3ccccc3)cc2)cc1C
InChIInChI=1S/C25H24O4/c1-17-13-19(3)23(14-18(17)2)24(26)16-29-25(27)21-11-9-20(10-12-21)15-28-22-7-5-4-6-8-22/h4-14H,15-16H2,1-3H3
InChIKeyPRTSGTASXNAVNH-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
CID 7240043
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239775
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239833
[2-(4-fluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625196
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239747
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
[2-(diethylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 55308373
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7547952
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(3-methylphenoxy)methyl]benzoate
CID 126188550
(2-amino-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607609
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate (CID 7239727) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate is Cc1cc(C)c(C(=O)COC(=O)c2ccc(COc3ccccc3)cc2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate?
The InChIKey is PRTSGTASXNAVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-17-13-19(3)23(14-18(17)2)24(26)16-29-25(27)21-11-9-20(10-12-21)15-28-22-7-5-4-6-8-22/h4-14H,15-16H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate has a molecular weight of 388.46 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate is sourced from PubChem (CID 7239727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).