[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C16H12ClFN2O6 — CID 2562615

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O6/c1-25-14-5-2-9(6-13(14)20(23)24)16(22)26-8-15(21)19-12-4-3-10(17)7-11(12)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeySQANJYSPVNQFIX-UHFFFAOYSA-N
MW382.73 g/mol
LogP3.19
Rot. Bonds6

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 2562615) has the molecular formula C16H12ClFN2O6 and a molecular weight of 382.73 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID2562615
Molecular FormulaC16H12ClFN2O6
Molecular Weight382.73 g/mol
Exact Mass382.04
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O6/c1-25-14-5-2-9(6-13(14)20(23)24)16(22)26-8-15(21)19-12-4-3-10(17)7-11(12)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeySQANJYSPVNQFIX-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'}

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654971
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562561
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 4856781
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 2562615) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is SQANJYSPVNQFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O6/c1-25-14-5-2-9(6-13(14)20(23)24)16(22)26-8-15(21)19-12-4-3-10(17)7-11(12)18/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate 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-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 2562615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).