[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C19H19ClN2O8 — CID 2573629

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C19H19ClN2O8/c1-27-15-6-11(7-16(28-2)19(15)29-3)8-18(24)30-10-17(23)21-12-4-5-13(20)14(9-12)22(25)26/h4-7,9H,8,10H2,1-3H3,(H,21,23)
InChIKeyIQHZWSIIMVLNEC-UHFFFAOYSA-N
MW438.82 g/mol
LogP3.00
Rot. Bonds9

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 2573629) has the molecular formula C19H19ClN2O8 and a molecular weight of 438.82 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID2573629
Molecular FormulaC19H19ClN2O8
Molecular Weight438.82 g/mol
Exact Mass438.08
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C19H19ClN2O8/c1-27-15-6-11(7-16(28-2)19(15)29-3)8-18(24)30-10-17(23)21-12-4-5-13(20)14(9-12)22(25)26/h4-7,9H,8,10H2,1-3H3,(H,21,23)
InChIKeyIQHZWSIIMVLNEC-UHFFFAOYSA-N
XLogP3.00
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706297
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3907126
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2387589
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573563
methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate
CID 7695259
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2334921
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2388527
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide
CID 1406313

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 2573629) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is IQHZWSIIMVLNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O8/c1-27-15-6-11(7-16(28-2)19(15)29-3)8-18(24)30-10-17(23)21-12-4-5-13(20)14(9-12)22(25)26/h4-7,9H,8,10H2,1-3H3,(H,21,23).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 438.82 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 2573629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).