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

C18H18N2O7 — CID 7759460

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)c1
InChIInChI=1S/C18H18N2O7/c1-11-8-12(4-7-15(11)20(23)24)18(22)27-10-17(21)19-14-6-5-13(25-2)9-16(14)26-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyIOSMAKUSRRXLIO-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.72
Rot. Bonds7

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

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 7759460) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID7759460
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)c1
InChIInChI=1S/C18H18N2O7/c1-11-8-12(4-7-15(11)20(23)24)18(22)27-10-17(21)19-14-6-5-13(25-2)9-16(14)26-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyIOSMAKUSRRXLIO-UHFFFAOYSA-N
XLogP2.72
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.72
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-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199315
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2500974
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7838043
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833836
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 7759460) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is COc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is IOSMAKUSRRXLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-11-8-12(4-7-15(11)20(23)24)18(22)27-10-17(21)19-14-6-5-13(25-2)9-16(14)26-3/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 374.35 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 7759460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).