[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate

C25H24O4 — CID 7240043

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)cc1C
InChIInChI=1S/C25H24O4/c1-17-12-19(3)23(13-18(17)2)24(26)16-29-25(27)21-10-7-11-22(14-21)28-15-20-8-5-4-6-9-20/h4-14H,15-16H2,1-3H3
InChIKeyQWJZALMCZXQOGE-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.23
Rot. Bonds7

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate (PubChem CID 7240043) 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] 3-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
PubChem CID7240043
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)cc1C
InChIInChI=1S/C25H24O4/c1-17-12-19(3)23(13-18(17)2)24(26)16-29-25(27)21-10-7-11-22(14-21)28-15-20-8-5-4-6-9-20/h4-14H,15-16H2,1-3H3
InChIKeyQWJZALMCZXQOGE-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] 4-(phenoxymethyl)benzoate
CID 7239727
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7546510
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239775
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7625798
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240119
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240128
[2-(carbamoylamino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7625803
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-hydroxybenzoate
CID 2624699
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240038
2-(2-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10519489

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate (CID 7240043) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate is Cc1cc(C)c(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate?
The InChIKey is QWJZALMCZXQOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-17-12-19(3)23(13-18(17)2)24(26)16-29-25(27)21-10-7-11-22(14-21)28-15-20-8-5-4-6-9-20/h4-14H,15-16H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate 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] 3-phenylmethoxybenzoate is sourced from PubChem (CID 7240043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).