5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H24N2O7 — CID 121239188

IUPAC5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C(c2n(C)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)ccc1O
InChIInChI=1S/C20H24N2O7/c1-10-11(2)22(26)17(21(10)5)15(12-7-8-13(23)14(9-12)27-6)16-18(24)28-20(3,4)29-19(16)25/h7-9,15-16,23H,1-6H3
InChIKeyVWMFOIFWXKIXHF-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.57
Rot. Bonds4

About 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 121239188) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID121239188
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C(c2n(C)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)ccc1O
InChIInChI=1S/C20H24N2O7/c1-10-11(2)22(26)17(21(10)5)15(12-7-8-13(23)14(9-12)27-6)16-18(24)28-20(3,4)29-19(16)25/h7-9,15-16,23H,1-6H3
InChIKeyVWMFOIFWXKIXHF-UHFFFAOYSA-N
XLogP1.57
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 121239188) is 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(C(c2n(C)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)ccc1O.
What is the InChIKey of 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VWMFOIFWXKIXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-10-11(2)22(26)17(21(10)5)15(12-7-8-13(23)14(9-12)27-6)16-18(24)28-20(3,4)29-19(16)25/h7-9,15-16,23H,1-6H3.
What are the key properties of 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 404.42 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-methoxyphenyl)-(1,4,5-trimethyl-3-oxidoimidazol-3-ium-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 121239188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).