[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate

C16H12ClFN2O6 — CID 2615056

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H12ClFN2O6/c1-25-14-5-2-9(17)6-11(14)16(22)26-8-15(21)19-13-7-10(20(23)24)3-4-12(13)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyKYUSPRZWVJGDJA-UHFFFAOYSA-N
MW382.73 g/mol
LogP3.19
Rot. Bonds6

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 2615056) has the molecular formula C16H12ClFN2O6 and a molecular weight of 382.73 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID2615056
Molecular FormulaC16H12ClFN2O6
Molecular Weight382.73 g/mol
Exact Mass382.04
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H12ClFN2O6/c1-25-14-5-2-9(17)6-11(14)16(22)26-8-15(21)19-13-7-10(20(23)24)3-4-12(13)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyKYUSPRZWVJGDJA-UHFFFAOYSA-N
XLogP3.19
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 53.19
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-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate 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-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531065
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013183
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 2615056) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is KYUSPRZWVJGDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O6/c1-25-14-5-2-9(17)6-11(14)16(22)26-8-15(21)19-13-7-10(20(23)24)3-4-12(13)18/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 382.73 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 2615056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).