3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran

C30H39FO — CID 118583725

IUPAC3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran
SMILESCCCCCC1=CCC(c2ccc(-c3ccc(C4CCC(CC)CC4)c(F)c3)cc2)CO1
InChIInChI=1S/C30H39FO/c1-3-5-6-7-28-18-16-27(21-32-28)24-14-12-23(13-15-24)26-17-19-29(30(31)20-26)25-10-8-22(4-2)9-11-25/h12-15,17-20,22,25,27H,3-11,16,21H2,1-2H3
InChIKeyPSSBBAGWVXVVBS-UHFFFAOYSA-N
MW434.64 g/mol
LogP9.14
Rot. Bonds8

About 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran

3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran (PubChem CID 118583725) has the molecular formula C30H39FO and a molecular weight of 434.64 g/mol. Its IUPAC name is 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran
PubChem CID118583725
Molecular FormulaC30H39FO
Molecular Weight434.64 g/mol
Exact Mass434.30
IUPAC Name3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran
SMILESCCCCCC1=CCC(c2ccc(-c3ccc(C4CCC(CC)CC4)c(F)c3)cc2)CO1
InChIInChI=1S/C30H39FO/c1-3-5-6-7-28-18-16-27(21-32-28)24-14-12-23(13-15-24)26-17-19-29(30(31)20-26)25-10-8-22(4-2)9-11-25/h12-15,17-20,22,25,27H,3-11,16,21H2,1-2H3
InChIKeyPSSBBAGWVXVVBS-UHFFFAOYSA-N
XLogP9.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 59.14
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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Related Compounds

3-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583726
3-(4-ethoxy-3-fluorophenyl)-6-pentyl-3,4-dihydro-2H-pyran
CID 118583525
3-(2,3-difluoro-4-methylphenyl)-6-pentyl-3,4-dihydro-2H-pyran
CID 118583535
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 54571988
2-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]phenyl]-1-(4-propylcyclohexyl)benzene
CID 21265243
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
4-(4-but-3-enylphenyl)-1-(4-ethylcyclohexyl)-2-fluorobenzene
CID 139749384
5-ethyl-2-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3,4-dihydro-2H-pyran
CID 118359296
2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 158317433
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
tris(4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);tris(4-[4-(4-ethylcyclohexyl)phenyl]-2-fluoro-1-(4-methylphenyl)benzene);bis(2-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-(4-methylphenyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene)
CID 160613322
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran?
The IUPAC name of 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran (CID 118583725) is 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran is CCCCCC1=CCC(c2ccc(-c3ccc(C4CCC(CC)CC4)c(F)c3)cc2)CO1.
What is the InChIKey of 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran?
The InChIKey is PSSBBAGWVXVVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FO/c1-3-5-6-7-28-18-16-27(21-32-28)24-14-12-23(13-15-24)26-17-19-29(30(31)20-26)25-10-8-22(4-2)9-11-25/h12-15,17-20,22,25,27H,3-11,16,21H2,1-2H3.
What are the key properties of 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran?
3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran has a molecular weight of 434.64 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118583725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).