(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

C21H23NO8 — CID 9124873

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cc(OC)c(OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23NO8/c1-5-28-18-8-7-14(13(3)23)9-15(18)12-30-21(24)16-10-19(27-4)20(29-6-2)11-17(16)22(25)26/h7-11H,5-6,12H2,1-4H3
InChIKeyPNKNHUNDYFOCEU-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.96
Rot. Bonds10

About (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 9124873) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID9124873
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cc(OC)c(OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23NO8/c1-5-28-18-8-7-14(13(3)23)9-15(18)12-30-21(24)16-10-19(27-4)20(29-6-2)11-17(16)22(25)26/h7-11H,5-6,12H2,1-4H3
InChIKeyPNKNHUNDYFOCEU-UHFFFAOYSA-N
XLogP3.96
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7788899
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40712567

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 9124873) is (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1ccc(C(C)=O)cc1COC(=O)c1cc(OC)c(OCC)cc1[N+](=O)[O-].
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is PNKNHUNDYFOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-5-28-18-8-7-14(13(3)23)9-15(18)12-30-21(24)16-10-19(27-4)20(29-6-2)11-17(16)22(25)26/h7-11H,5-6,12H2,1-4H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 417.41 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 9124873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).