1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane

C21H25O4P — CID 59131452

IUPAC1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane
SMILESCC12COC(CCc3ccc(-c4ccc(P(C)(C)=O)cc4)cc3)(OC1)O2
InChIInChI=1S/C21H25O4P/c1-20-14-23-21(25-20,24-15-20)13-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)26(2,3)22/h4-11H,12-15H2,1-3H3
InChIKeyKEVNBJOUHTUZRS-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.02
Rot. Bonds5

About 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane

1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane (PubChem CID 59131452) has the molecular formula C21H25O4P and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane
PubChem CID59131452
Molecular FormulaC21H25O4P
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane
SMILESCC12COC(CCc3ccc(-c4ccc(P(C)(C)=O)cc4)cc3)(OC1)O2
InChIInChI=1S/C21H25O4P/c1-20-14-23-21(25-20,24-15-20)13-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)26(2,3)22/h4-11H,12-15H2,1-3H3
InChIKeyKEVNBJOUHTUZRS-UHFFFAOYSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane?
The IUPAC name of 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane (CID 59131452) is 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane?
The canonical SMILES for 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane is CC12COC(CCc3ccc(-c4ccc(P(C)(C)=O)cc4)cc3)(OC1)O2.
What is the InChIKey of 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane?
The InChIKey is KEVNBJOUHTUZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O4P/c1-20-14-23-21(25-20,24-15-20)13-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)26(2,3)22/h4-11H,12-15H2,1-3H3.
What are the key properties of 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane?
1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane has a molecular weight of 372.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59131452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).