[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate

C23H21NO4 — CID 4803163

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2ccc(C)cc2)c2ccccc2)c1
InChIInChI=1S/C23H21NO4/c1-16-11-13-18(14-12-16)23(26)28-21(17-7-4-3-5-8-17)22(25)24-19-9-6-10-20(15-19)27-2/h3-15,21H,1-2H3,(H,24,25)
InChIKeyZDRBTMBWRCLNTO-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.54
Rot. Bonds6

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate (PubChem CID 4803163) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
PubChem CID4803163
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2ccc(C)cc2)c2ccccc2)c1
InChIInChI=1S/C23H21NO4/c1-16-11-13-18(14-12-16)23(26)28-21(17-7-4-3-5-8-17)22(25)24-19-9-6-10-20(15-19)27-2/h3-15,21H,1-2H3,(H,24,25)
InChIKeyZDRBTMBWRCLNTO-UHFFFAOYSA-N
XLogP4.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 42983758
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2441225
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 4-acetamidobenzoate
CID 46644627
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41178976
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7981048

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate (CID 4803163) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate is COc1cccc(NC(=O)C(OC(=O)c2ccc(C)cc2)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate?
The InChIKey is ZDRBTMBWRCLNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-16-11-13-18(14-12-16)23(26)28-21(17-7-4-3-5-8-17)22(25)24-19-9-6-10-20(15-19)27-2/h3-15,21H,1-2H3,(H,24,25).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate has a molecular weight of 375.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate is sourced from PubChem (CID 4803163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).