[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

C20H15FN2O6 — CID 2715742

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15FN2O6/c1-28-18-9-13-5-3-2-4-12(13)8-15(18)20(25)29-11-19(24)22-14-6-7-16(21)17(10-14)23(26)27/h2-10H,11H2,1H3,(H,22,24)
InChIKeyNIOOZEMDLCKLGR-UHFFFAOYSA-N
MW398.35 g/mol
LogP3.69
Rot. Bonds6

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 2715742) has the molecular formula C20H15FN2O6 and a molecular weight of 398.35 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID2715742
Molecular FormulaC20H15FN2O6
Molecular Weight398.35 g/mol
Exact Mass398.09
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15FN2O6/c1-28-18-9-13-5-3-2-4-12(13)8-15(18)20(25)29-11-19(24)22-14-6-7-16(21)17(10-14)23(26)27/h2-10H,11H2,1H3,(H,22,24)
InChIKeyNIOOZEMDLCKLGR-UHFFFAOYSA-N
XLogP3.69
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.69
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-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate 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-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376958
[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2353398
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766550
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
N-(4-fluoro-3-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3377488
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766908
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562569
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23761427
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 2715742) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is NIOOZEMDLCKLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O6/c1-28-18-9-13-5-3-2-4-12(13)8-15(18)20(25)29-11-19(24)22-14-6-7-16(21)17(10-14)23(26)27/h2-10H,11H2,1H3,(H,22,24).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 398.35 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 2715742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).