[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

C18H18N2O7 — CID 7558731

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H18N2O7/c1-3-26-16-10-12(8-9-15(16)25-2)18(22)27-11-17(21)19-13-6-4-5-7-14(13)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyYGWCMYNUMDTTAT-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.80
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 7558731) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID7558731
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C18H18N2O7/c1-3-26-16-10-12(8-9-15(16)25-2)18(22)27-11-17(21)19-13-6-4-5-7-14(13)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyYGWCMYNUMDTTAT-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33254558
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558698
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390600
[2-(2-bromoanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404866
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (CID 7558731) is [2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])ccc1OC.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is YGWCMYNUMDTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-3-26-16-10-12(8-9-15(16)25-2)18(22)27-11-17(21)19-13-6-4-5-7-14(13)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 374.35 g/mol, XLogP of 2.80, 8 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-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7558731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).