5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione

C22H23NO8 — CID 11189584

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CC2(Cc3ccc([N+](=O)[O-])cc3)C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C22H23NO8/c1-21(2)30-19(24)22(20(25)31-21,12-14-5-8-16(9-6-14)23(26)27)13-15-7-10-17(28-3)18(11-15)29-4/h5-11H,12-13H2,1-4H3
InChIKeyLIRYOQDAHBCKQL-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.22
Rot. Bonds7

About 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione

5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione (PubChem CID 11189584) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
PubChem CID11189584
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CC2(Cc3ccc([N+](=O)[O-])cc3)C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C22H23NO8/c1-21(2)30-19(24)22(20(25)31-21,12-14-5-8-16(9-6-14)23(26)27)13-15-7-10-17(28-3)18(11-15)29-4/h5-11H,12-13H2,1-4H3
InChIKeyLIRYOQDAHBCKQL-UHFFFAOYSA-N
XLogP3.22
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11237008
5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10334619
5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 68512960
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 4560237
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
(5S)-5-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 97054788
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
CID 57037123
2-(3,4-dimethoxyphenyl)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 1009767
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione (CID 11189584) is 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione is COc1ccc(CC2(Cc3ccc([N+](=O)[O-])cc3)C(=O)OC(C)(C)OC2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione?
The InChIKey is LIRYOQDAHBCKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO8/c1-21(2)30-19(24)22(20(25)31-21,12-14-5-8-16(9-6-14)23(26)27)13-15-7-10-17(28-3)18(11-15)29-4/h5-11H,12-13H2,1-4H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione?
5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione has a molecular weight of 429.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11189584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).