[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate

C16H13F2NO4 — CID 46925007

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C16H13F2NO4/c1-22-12-5-3-11(4-6-12)19-15(20)9-23-16(21)13-8-10(17)2-7-14(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyNRKDPVNVMGFUDS-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.77
Rot. Bonds5

About [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate

[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate (PubChem CID 46925007) has the molecular formula C16H13F2NO4 and a molecular weight of 321.28 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
PubChem CID46925007
Molecular FormulaC16H13F2NO4
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C16H13F2NO4/c1-22-12-5-3-11(4-6-12)19-15(20)9-23-16(21)13-8-10(17)2-7-14(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyNRKDPVNVMGFUDS-UHFFFAOYSA-N
XLogP2.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085306
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202
[2-(4-ethylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887494
[2-(3-methylanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46924997
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239
[2-(3-chloroanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925028
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2,4-difluorobenzoyl)amino]acetate
CID 30312687
[2-(3-methoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2427280
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2503995
[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522313

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate (CID 46925007) is [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate is COc1ccc(NC(=O)COC(=O)c2cc(F)ccc2F)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate?
The InChIKey is NRKDPVNVMGFUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4/c1-22-12-5-3-11(4-6-12)19-15(20)9-23-16(21)13-8-10(17)2-7-14(13)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate has a molecular weight of 321.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate is sourced from PubChem (CID 46925007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).