[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

C25H22N2O6 — CID 55321671

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCOc1cccc(NC(=O)C(OC(=O)CN2C(=O)COc3ccccc32)c2ccccc2)c1
InChIInChI=1S/C25H22N2O6/c1-31-19-11-7-10-18(14-19)26-25(30)24(17-8-3-2-4-9-17)33-23(29)15-27-20-12-5-6-13-21(20)32-16-22(27)28/h2-14,24H,15-16H2,1H3,(H,26,30)
InChIKeyNMPBRKXEIAFRCA-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.34
Rot. Bonds7

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 55321671) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID55321671
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCOc1cccc(NC(=O)C(OC(=O)CN2C(=O)COc3ccccc32)c2ccccc2)c1
InChIInChI=1S/C25H22N2O6/c1-31-19-11-7-10-18(14-19)26-25(30)24(17-8-3-2-4-9-17)33-23(29)15-27-20-12-5-6-13-21(20)32-16-22(27)28/h2-14,24H,15-16H2,1H3,(H,26,30)
InChIKeyNMPBRKXEIAFRCA-UHFFFAOYSA-N
XLogP3.34
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46613729
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 954212
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenoxy)acetate
CID 2590287
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321705
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 51046883
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 18225273
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenoxy)acetate
CID 8912825
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)acetate
CID 8661214
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42014676
N-(2-iodo-5-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47088024
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 55321671) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is COc1cccc(NC(=O)C(OC(=O)CN2C(=O)COc3ccccc32)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is NMPBRKXEIAFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-31-19-11-7-10-18(14-19)26-25(30)24(17-8-3-2-4-9-17)33-23(29)15-27-20-12-5-6-13-21(20)32-16-22(27)28/h2-14,24H,15-16H2,1H3,(H,26,30).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 446.46 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 55321671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).