[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

C20H21NO9 — CID 9124883

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H21NO9/c1-5-29-19-10-14(21(24)25)13(9-18(19)28-4)20(23)30-11-15(22)12-6-7-16(26-2)17(8-12)27-3/h6-10H,5,11H2,1-4H3
InChIKeyGWTYKGGZTUYBGE-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.06
Rot. Bonds10

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 9124883) has the molecular formula C20H21NO9 and a molecular weight of 419.39 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID9124883
Molecular FormulaC20H21NO9
Molecular Weight419.39 g/mol
Exact Mass419.12
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H21NO9/c1-5-29-19-10-14(21(24)25)13(9-18(19)28-4)20(23)30-11-15(22)12-6-7-16(26-2)17(8-12)27-3/h6-10H,5,11H2,1-4H3
InChIKeyGWTYKGGZTUYBGE-UHFFFAOYSA-N
XLogP3.06
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.06
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-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666742
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235695
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 27192992

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 9124883) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is GWTYKGGZTUYBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO9/c1-5-29-19-10-14(21(24)25)13(9-18(19)28-4)20(23)30-11-15(22)12-6-7-16(26-2)17(8-12)27-3/h6-10H,5,11H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 419.39 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 9124883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).