5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide

C25H25NO4 — CID 100779046

IUPAC5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2(C)COC(c3ccccc3)OC2)c2ccccc12
InChIInChI=1S/C25H25NO4/c1-3-15-28-22-14-13-21(19-11-7-8-12-20(19)22)26-24(27)25(2)16-29-23(30-17-25)18-9-5-4-6-10-18/h3-14,23H,1,15-17H2,2H3,(H,26,27)
InChIKeyHLDRECIHYSISPZ-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.09
Rot. Bonds6

About 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide

5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide (PubChem CID 100779046) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide
PubChem CID100779046
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2(C)COC(c3ccccc3)OC2)c2ccccc12
InChIInChI=1S/C25H25NO4/c1-3-15-28-22-14-13-21(19-11-7-8-12-20(19)22)26-24(27)25(2)16-29-23(30-17-25)18-9-5-4-6-10-18/h3-14,23H,1,15-17H2,2H3,(H,26,27)
InChIKeyHLDRECIHYSISPZ-UHFFFAOYSA-N
XLogP5.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide?
The IUPAC name of 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide (CID 100779046) is 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide?
The canonical SMILES for 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide is C=CCOc1ccc(NC(=O)C2(C)COC(c3ccccc3)OC2)c2ccccc12.
What is the InChIKey of 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide?
The InChIKey is HLDRECIHYSISPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-3-15-28-22-14-13-21(19-11-7-8-12-20(19)22)26-24(27)25(2)16-29-23(30-17-25)18-9-5-4-6-10-18/h3-14,23H,1,15-17H2,2H3,(H,26,27).
What are the key properties of 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide?
5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 100779046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).