[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate

C17H15ClN2O7 — CID 2622345

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C17H15ClN2O7/c1-25-12-6-11(7-13(8-12)26-2)19-16(21)9-27-17(22)10-3-4-14(18)15(5-10)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyRKIWUGABPZZFHJ-UHFFFAOYSA-N
MW394.77 g/mol
LogP3.06
Rot. Bonds7

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 2622345) has the molecular formula C17H15ClN2O7 and a molecular weight of 394.77 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID2622345
Molecular FormulaC17H15ClN2O7
Molecular Weight394.77 g/mol
Exact Mass394.06
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C17H15ClN2O7/c1-25-12-6-11(7-13(8-12)26-2)19-16(21)9-27-17(22)10-3-4-14(18)15(5-10)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyRKIWUGABPZZFHJ-UHFFFAOYSA-N
XLogP3.06
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193525
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764899
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate
CID 2628327
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 2622345) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate is COc1cc(NC(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is RKIWUGABPZZFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O7/c1-25-12-6-11(7-13(8-12)26-2)19-16(21)9-27-17(22)10-3-4-14(18)15(5-10)20(23)24/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 394.77 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2622345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).