1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C18H22F2O4 — CID 88990933

IUPAC1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC=C(C)OC(F)(F)c1ccc(C23OCC(CCC)(CO2)CO3)cc1
InChIInChI=1S/C18H22F2O4/c1-4-9-16-10-21-18(22-11-16,23-12-16)15-7-5-14(6-8-15)17(19,20)24-13(2)3/h5-8H,2,4,9-12H2,1,3H3
InChIKeyFNFLFDUEDFJRCU-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 88990933) has the molecular formula C18H22F2O4 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID88990933
Molecular FormulaC18H22F2O4
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC=C(C)OC(F)(F)c1ccc(C23OCC(CCC)(CO2)CO3)cc1
InChIInChI=1S/C18H22F2O4/c1-4-9-16-10-21-18(22-11-16,23-12-16)15-7-5-14(6-8-15)17(19,20)24-13(2)3/h5-8H,2,4,9-12H2,1,3H3
InChIKeyFNFLFDUEDFJRCU-UHFFFAOYSA-N
XLogP4.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 88990933) is 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is C=C(C)OC(F)(F)c1ccc(C23OCC(CCC)(CO2)CO3)cc1.
What is the InChIKey of 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is FNFLFDUEDFJRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O4/c1-4-9-16-10-21-18(22-11-16,23-12-16)15-7-5-14(6-8-15)17(19,20)24-13(2)3/h5-8H,2,4,9-12H2,1,3H3.
What are the key properties of 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 340.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 88990933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).