[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate

C25H23NO4 — CID 5052067

IUPAC[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)c1
InChIInChI=1S/C25H23NO4/c1-16-12-13-20(14-17(16)2)23(28)24(19-8-5-4-6-9-19)30-25(29)21-10-7-11-22(15-21)26-18(3)27/h4-15,24H,1-3H3,(H,26,27)
InChIKeyLUXKCSCSUAMDGB-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.04
Rot. Bonds6

About [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate

[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate (PubChem CID 5052067) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate
PubChem CID5052067
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)c1
InChIInChI=1S/C25H23NO4/c1-16-12-13-20(14-17(16)2)23(28)24(19-8-5-4-6-9-19)30-25(29)21-10-7-11-22(15-21)26-18(3)27/h4-15,24H,1-3H3,(H,26,27)
InChIKeyLUXKCSCSUAMDGB-UHFFFAOYSA-N
XLogP5.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 7-methyl-2-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydroquinoline-3,6-dicarboxylate
CID 44354206
2-Benzyloxy-N-(9,10-dioxo-9,10-dihydro-phenanthren-2-yl)-acetamide
CID 10499446
phenacyl 6-methyl-2-oxo-1H-quinoline-4-carboxylate
CID 747118
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
2-Oxo-2-phenylethyl 2-hydroxyquinoline-4-carboxylate
CID 684408
2-(4-Fluorophenyl)-2-oxoethyl 2-hydroxy-6-methylquinoline-4-carboxylate
CID 902796
2-(4-Methylphenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate
CID 955509
2'-[(3-Acetylphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 1379010
[2-(N-methylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2335983
[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2336315
3-[(4-Biphenylylcarbonyl)amino]-2-methylbenzoic acid
CID 2953735
1-oxo-N-phenyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4906278

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate (CID 5052067) is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)c1.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate?
The InChIKey is LUXKCSCSUAMDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-16-12-13-20(14-17(16)2)23(28)24(19-8-5-4-6-9-19)30-25(29)21-10-7-11-22(15-21)26-18(3)27/h4-15,24H,1-3H3,(H,26,27).
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate?
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate has a molecular weight of 401.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 3-acetamidobenzoate is sourced from PubChem (CID 5052067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).