5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran

C18H21F3O — CID 118358989

IUPAC5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran
SMILESCCCCCC1CCC(/C(F)=C(\F)c2ccc(F)cc2)=CO1
InChIInChI=1S/C18H21F3O/c1-2-3-4-5-16-11-8-14(12-22-16)18(21)17(20)13-6-9-15(19)10-7-13/h6-7,9-10,12,16H,2-5,8,11H2,1H3/b18-17+
InChIKeyAWBMVHDKJWFNIG-ISLYRVAYSA-N
MW310.36 g/mol
LogP6.08
Rot. Bonds6

About 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran

5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran (PubChem CID 118358989) has the molecular formula C18H21F3O and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran
PubChem CID118358989
Molecular FormulaC18H21F3O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran
SMILESCCCCCC1CCC(/C(F)=C(\F)c2ccc(F)cc2)=CO1
InChIInChI=1S/C18H21F3O/c1-2-3-4-5-16-11-8-14(12-22-16)18(21)17(20)13-6-9-15(19)10-7-13/h6-7,9-10,12,16H,2-5,8,11H2,1H3/b18-17+
InChIKeyAWBMVHDKJWFNIG-ISLYRVAYSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.36
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran?
The IUPAC name of 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran (CID 118358989) is 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran is CCCCCC1CCC(/C(F)=C(\F)c2ccc(F)cc2)=CO1.
What is the InChIKey of 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran?
The InChIKey is AWBMVHDKJWFNIG-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H21F3O/c1-2-3-4-5-16-11-8-14(12-22-16)18(21)17(20)13-6-9-15(19)10-7-13/h6-7,9-10,12,16H,2-5,8,11H2,1H3/b18-17+.
What are the key properties of 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran?
5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran has a molecular weight of 310.36 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1,2-difluoro-2-(4-fluorophenyl)ethenyl]-2-pentyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118358989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).