[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

C19H17NO9 — CID 40712567

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H17NO9/c1-3-26-18-8-13(20(23)24)12(7-16(18)25-2)19(22)27-9-14(21)11-4-5-15-17(6-11)29-10-28-15/h4-8H,3,9-10H2,1-2H3
InChIKeyLWTCAJHFJZWTEW-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.77
Rot. Bonds8

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 40712567) has the molecular formula C19H17NO9 and a molecular weight of 403.34 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID40712567
Molecular FormulaC19H17NO9
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C19H17NO9/c1-3-26-18-8-13(20(23)24)12(7-16(18)25-2)19(22)27-9-14(21)11-4-5-15-17(6-11)29-10-28-15/h4-8H,3,9-10H2,1-2H3
InChIKeyLWTCAJHFJZWTEW-UHFFFAOYSA-N
XLogP2.77
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407292
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666742
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194108
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 5129614
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572698
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235695
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619126

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 40712567) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is LWTCAJHFJZWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO9/c1-3-26-18-8-13(20(23)24)12(7-16(18)25-2)19(22)27-9-14(21)11-4-5-15-17(6-11)29-10-28-15/h4-8H,3,9-10H2,1-2H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 403.34 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 40712567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).