5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran

C21H28F4O2 — CID 118358995

IUPAC5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran
SMILESCCCCCC1CCC(CCCCc2cc(F)c(OC(F)F)c(F)c2)=CO1
InChIInChI=1S/C21H28F4O2/c1-2-3-4-9-17-11-10-15(14-26-17)7-5-6-8-16-12-18(22)20(19(23)13-16)27-21(24)25/h12-14,17,21H,2-11H2,1H3
InChIKeyGTQIXVDDXFPFJF-UHFFFAOYSA-N
MW388.45 g/mol
LogP6.92
Rot. Bonds11

About 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran

5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran (PubChem CID 118358995) has the molecular formula C21H28F4O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran
PubChem CID118358995
Molecular FormulaC21H28F4O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran
SMILESCCCCCC1CCC(CCCCc2cc(F)c(OC(F)F)c(F)c2)=CO1
InChIInChI=1S/C21H28F4O2/c1-2-3-4-9-17-11-10-15(14-26-17)7-5-6-8-16-12-18(22)20(19(23)13-16)27-21(24)25/h12-14,17,21H,2-11H2,1H3
InChIKeyGTQIXVDDXFPFJF-UHFFFAOYSA-N
XLogP6.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane
CID 67744713
5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran
CID 118359057
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-octan-4-ylcyclohexyl)ethyl]benzene
CID 162577162
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
CID 54571608
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
1-chloro-4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-phenylsilinane
CID 22913882
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-5-enylcyclohexyl)ethyl]benzene
CID 54220741
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-[(E)-oct-5-enyl]cyclohexyl]ethyl]benzene
CID 67589893
5-(3-bromopropyl)-2-(difluoromethoxy)-1,3-difluorobenzene
CID 22913855
2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene
CID 139758517
2-(difluoromethoxy)-6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoronaphthalene
CID 139855620
3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
CID 139675571

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran?
The IUPAC name of 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran (CID 118358995) is 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran is CCCCCC1CCC(CCCCc2cc(F)c(OC(F)F)c(F)c2)=CO1.
What is the InChIKey of 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran?
The InChIKey is GTQIXVDDXFPFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4O2/c1-2-3-4-9-17-11-10-15(14-26-17)7-5-6-8-16-12-18(22)20(19(23)13-16)27-21(24)25/h12-14,17,21H,2-11H2,1H3.
What are the key properties of 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran?
5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran has a molecular weight of 388.45 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-2-pentyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118358995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).