[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate

C19H18N2O7 — CID 33254558

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H18N2O7/c1-3-10-27-16-9-8-13(11-17(16)26-2)19(23)28-12-18(22)20-14-6-4-5-7-15(14)21(24)25/h3-9,11H,1,10,12H2,2H3,(H,20,22)
InChIKeyKATYXMCXCJBOLG-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.96
Rot. Bonds9

About [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate

[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate (PubChem CID 33254558) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
PubChem CID33254558
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H18N2O7/c1-3-10-27-16-9-8-13(11-17(16)26-2)19(23)28-12-18(22)20-14-6-4-5-7-15(14)21(24)25/h3-9,11H,1,10,12H2,2H3,(H,20,22)
InChIKeyKATYXMCXCJBOLG-UHFFFAOYSA-N
XLogP2.96
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate with MolForge

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558731
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
CID 41275702
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33258058
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441341
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate (CID 33254558) is [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
The InChIKey is KATYXMCXCJBOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-3-10-27-16-9-8-13(11-17(16)26-2)19(23)28-12-18(22)20-14-6-4-5-7-15(14)21(24)25/h3-9,11H,1,10,12H2,2H3,(H,20,22).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate has a molecular weight of 386.36 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate is sourced from PubChem (CID 33254558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).