methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate

C21H23NO10 — CID 164522023

IUPACmethyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC)c1-c1c(C(C)=O)c(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C21H23NO10/c1-10(23)13-15(16(22(25)26)19(30-5)20(31-6)18(13)29-4)14-11(21(24)32-7)8-9-12(27-2)17(14)28-3/h8-9H,1-7H3
InChIKeyOLIQMYSDZJOJMY-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.29
Rot. Bonds9

About methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate

methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate (PubChem CID 164522023) has the molecular formula C21H23NO10 and a molecular weight of 449.41 g/mol. Its IUPAC name is methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate
PubChem CID164522023
Molecular FormulaC21H23NO10
Molecular Weight449.41 g/mol
Exact Mass449.13
IUPAC Namemethyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC)c1-c1c(C(C)=O)c(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C21H23NO10/c1-10(23)13-15(16(22(25)26)19(30-5)20(31-6)18(13)29-4)14-11(21(24)32-7)8-9-12(27-2)17(14)28-3/h8-9H,1-7H3
InChIKeyOLIQMYSDZJOJMY-UHFFFAOYSA-N
XLogP3.29
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829
4-methoxy-3-nitrophthalic acid
CID 22663212
methyl 2-acetyl-5-chloro-3-methoxybenzoate
CID 169313792
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate
CID 166709547
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate?
The IUPAC name of methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate (CID 164522023) is methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate.
What is the SMILES notation for methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate?
The canonical SMILES for methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate is COC(=O)c1ccc(OC)c(OC)c1-c1c(C(C)=O)c(OC)c(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate?
The InChIKey is OLIQMYSDZJOJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO10/c1-10(23)13-15(16(22(25)26)19(30-5)20(31-6)18(13)29-4)14-11(21(24)32-7)8-9-12(27-2)17(14)28-3/h8-9H,1-7H3.
What are the key properties of methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate?
methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate has a molecular weight of 449.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetyl-3,4,5-trimethoxy-6-nitrophenyl)-3,4-dimethoxybenzoate is sourced from PubChem (CID 164522023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).