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

C16H12ClFN2O5 — CID 7833585

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O5/c1-9-6-10(2-5-14(9)20(23)24)16(22)25-8-15(21)19-11-3-4-13(18)12(17)7-11/h2-7H,8H2,1H3,(H,19,21)
InChIKeyIPSSKYHVFSVOMT-UHFFFAOYSA-N
MW366.73 g/mol
LogP3.49
Rot. Bonds5

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 7833585) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID7833585
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN2O5/c1-9-6-10(2-5-14(9)20(23)24)16(22)25-8-15(21)19-11-3-4-13(18)12(17)7-11/h2-7H,8H2,1H3,(H,19,21)
InChIKeyIPSSKYHVFSVOMT-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620458
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 4001820
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8509963
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 7833585) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is IPSSKYHVFSVOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c1-9-6-10(2-5-14(9)20(23)24)16(22)25-8-15(21)19-11-3-4-13(18)12(17)7-11/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 366.73 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 7833585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).