[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C18H18N2O7 — CID 2361273

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N2O7/c1-25-15-8-7-13(10-16(15)26-2)19-17(21)11-27-18(22)9-12-5-3-4-6-14(12)20(23)24/h3-8,10H,9,11H2,1-2H3,(H,19,21)
InChIKeyZBSDVRSLWIEBJY-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.34
Rot. Bonds8

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 2361273) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID2361273
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N2O7/c1-25-15-8-7-13(10-16(15)26-2)19-17(21)11-27-18(22)9-12-5-3-4-6-14(12)20(23)24/h3-8,10H,9,11H2,1-2H3,(H,19,21)
InChIKeyZBSDVRSLWIEBJY-UHFFFAOYSA-N
XLogP2.34
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 2361273) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is COc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is ZBSDVRSLWIEBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-25-15-8-7-13(10-16(15)26-2)19-17(21)11-27-18(22)9-12-5-3-4-6-14(12)20(23)24/h3-8,10H,9,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 374.35 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 2361273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).