[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate

C18H18N2O8 — CID 7587008

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C18H18N2O8/c1-25-12-5-7-15(26-2)13(9-12)18(22)28-10-17(21)19-14-6-4-11(20(23)24)8-16(14)27-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyTZVPGFYANQSJHF-UHFFFAOYSA-N
MW390.35 g/mol
LogP2.42
Rot. Bonds8

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate (PubChem CID 7587008) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
PubChem CID7587008
Molecular FormulaC18H18N2O8
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C18H18N2O8/c1-25-12-5-7-15(26-2)13(9-12)18(22)28-10-17(21)19-14-6-4-11(20(23)24)8-16(14)27-3/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyTZVPGFYANQSJHF-UHFFFAOYSA-N
XLogP2.42
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.42
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-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676420
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883403
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate (CID 7587008) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate is COc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The InChIKey is TZVPGFYANQSJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8/c1-25-12-5-7-15(26-2)13(9-12)18(22)28-10-17(21)19-14-6-4-11(20(23)24)8-16(14)27-3/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate has a molecular weight of 390.35 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7587008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).