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

C20H22N2O7 — CID 7556829

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C20H22N2O7/c1-3-11-28-17-10-5-14(12-18(17)27-4-2)20(24)29-13-19(23)21-15-6-8-16(9-7-15)22(25)26/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)
InChIKeyCSVLJDKLNDEVPK-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.58
Rot. Bonds10

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

[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (PubChem CID 7556829) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
PubChem CID7556829
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C20H22N2O7/c1-3-11-28-17-10-5-14(12-18(17)27-4-2)20(24)29-13-19(23)21-15-6-8-16(9-7-15)22(25)26/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)
InChIKeyCSVLJDKLNDEVPK-UHFFFAOYSA-N
XLogP3.58
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.58
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-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7908854
3-ethoxy-N-(4-nitrophenyl)-4-propoxybenzamide
CID 3276495
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42371527
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
3-ethoxy-N'-(4-nitrobenzoyl)-4-propoxybenzohydrazide
CID 9314736
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561915
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8885391
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752196
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate (CID 7556829) is [2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OCC.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is CSVLJDKLNDEVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-3-11-28-17-10-5-14(12-18(17)27-4-2)20(24)29-13-19(23)21-15-6-8-16(9-7-15)22(25)26/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate?
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 402.40 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 7556829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).