methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate

C18H17ClN2O7 — CID 30122355

IUPACmethyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O7/c1-10-6-13(16(26-2)8-12(10)19)20-17(22)9-28-15-5-4-11(18(23)27-3)7-14(15)21(24)25/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyGHGLXSJWOBHZMC-UHFFFAOYSA-N
MW408.79 g/mol
LogP3.37
Rot. Bonds7

About methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate

methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate (PubChem CID 30122355) has the molecular formula C18H17ClN2O7 and a molecular weight of 408.79 g/mol. Its IUPAC name is methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate
PubChem CID30122355
Molecular FormulaC18H17ClN2O7
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Namemethyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O7/c1-10-6-13(16(26-2)8-12(10)19)20-17(22)9-28-15-5-4-11(18(23)27-3)7-14(15)21(24)25/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyGHGLXSJWOBHZMC-UHFFFAOYSA-N
XLogP3.37
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 53.37
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-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122648
N-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-3-nitrobenzamide
CID 2668909
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751407
methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42984985
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
2-(4-chloro-2-nitrophenoxy)-N-(2,4-dimethoxyphenyl)acetamide
CID 31728423
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 113001595
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
2-(2-bromo-4-fluorophenoxy)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 40604024

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate (CID 30122355) is methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate?
The InChIKey is GHGLXSJWOBHZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7/c1-10-6-13(16(26-2)8-12(10)19)20-17(22)9-28-15-5-4-11(18(23)27-3)7-14(15)21(24)25/h4-8H,9H2,1-3H3,(H,20,22).
What are the key properties of methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate?
methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate has a molecular weight of 408.79 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate is sourced from PubChem (CID 30122355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).