[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate

C16H13ClN2O6 — CID 2715200

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C16H13ClN2O6/c1-24-14-7-4-11(8-13(14)17)18-15(20)9-25-16(21)10-2-5-12(6-3-10)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyISTTYSQEZIQQIV-UHFFFAOYSA-N
MW364.74 g/mol
LogP3.05
Rot. Bonds6

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

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2715200) has the molecular formula C16H13ClN2O6 and a molecular weight of 364.74 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
PubChem CID2715200
Molecular FormulaC16H13ClN2O6
Molecular Weight364.74 g/mol
Exact Mass364.05
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C16H13ClN2O6/c1-24-14-7-4-11(8-13(14)17)18-15(20)9-25-16(21)10-2-5-12(6-3-10)19(22)23/h2-8H,9H2,1H3,(H,18,20)
InChIKeyISTTYSQEZIQQIV-UHFFFAOYSA-N
XLogP3.05
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 53.05
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-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2449668
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195479
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2715766
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate (CID 2715200) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate is COc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is ISTTYSQEZIQQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6/c1-24-14-7-4-11(8-13(14)17)18-15(20)9-25-16(21)10-2-5-12(6-3-10)19(22)23/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 364.74 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2715200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).