[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C17H12F2N2O6 — CID 9269498

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N2O6/c18-13-5-4-10(7-14(13)19)15(22)9-27-16(23)8-20-17(24)11-2-1-3-12(6-11)21(25)26/h1-7H,8-9H2,(H,20,24)
InChIKeyJYFKMUXKEQFIBJ-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.03
Rot. Bonds7

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 9269498) has the molecular formula C17H12F2N2O6 and a molecular weight of 378.29 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID9269498
Molecular FormulaC17H12F2N2O6
Molecular Weight378.29 g/mol
Exact Mass378.07
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N2O6/c18-13-5-4-10(7-14(13)19)15(22)9-27-16(23)8-20-17(24)11-2-1-3-12(6-11)21(25)26/h1-7H,8-9H2,(H,20,24)
InChIKeyJYFKMUXKEQFIBJ-UHFFFAOYSA-N
XLogP2.03
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate 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-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843447
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 35716358
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788019
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269573
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8521806
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55316659

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 9269498) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is JYFKMUXKEQFIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O6/c18-13-5-4-10(7-14(13)19)15(22)9-27-16(23)8-20-17(24)11-2-1-3-12(6-11)21(25)26/h1-7H,8-9H2,(H,20,24).
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 378.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9269498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).