[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate

C16H12F2N2O6 — CID 30305797

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N2O6/c1-25-14-7-10(20(23)24)3-5-13(14)19-15(21)8-26-16(22)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3,(H,19,21)
InChIKeyNJWOJBGFQGCWRS-UHFFFAOYSA-N
MW366.28 g/mol
LogP2.68
Rot. Bonds6

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate (PubChem CID 30305797) has the molecular formula C16H12F2N2O6 and a molecular weight of 366.28 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
PubChem CID30305797
Molecular FormulaC16H12F2N2O6
Molecular Weight366.28 g/mol
Exact Mass366.07
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N2O6/c1-25-14-7-10(20(23)24)3-5-13(14)19-15(21)8-26-16(22)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3,(H,19,21)
InChIKeyNJWOJBGFQGCWRS-UHFFFAOYSA-N
XLogP2.68
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.68
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-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-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-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618904
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate (CID 30305797) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate?
The InChIKey is NJWOJBGFQGCWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O6/c1-25-14-7-10(20(23)24)3-5-13(14)19-15(21)8-26-16(22)9-2-4-11(17)12(18)6-9/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate has a molecular weight of 366.28 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate is sourced from PubChem (CID 30305797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).