1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene

C32H44F2O — CID 20750952

IUPAC1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene
SMILESCCCCCCC(C)Oc1c(F)cc(-c2ccc(C3CCC(/C=C/C(C)CC)CC3)cc2)cc1F
InChIInChI=1S/C32H44F2O/c1-5-7-8-9-10-24(4)35-32-30(33)21-29(22-31(32)34)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-11-23(3)6-2/h11-12,17-26H,5-10,13-16H2,1-4H3/b12-11+
InChIKeyXFZREHYUMPGGPT-VAWYXSNFSA-N
MW482.70 g/mol
LogP10.25
Rot. Bonds12

About 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene

1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene (PubChem CID 20750952) has the molecular formula C32H44F2O and a molecular weight of 482.70 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene
PubChem CID20750952
Molecular FormulaC32H44F2O
Molecular Weight482.70 g/mol
Exact Mass482.34
IUPAC Name1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene
SMILESCCCCCCC(C)Oc1c(F)cc(-c2ccc(C3CCC(/C=C/C(C)CC)CC3)cc2)cc1F
InChIInChI=1S/C32H44F2O/c1-5-7-8-9-10-24(4)35-32-30(33)21-29(22-31(32)34)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-11-23(3)6-2/h11-12,17-26H,5-10,13-16H2,1-4H3/b12-11+
InChIKeyXFZREHYUMPGGPT-VAWYXSNFSA-N
XLogP10.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine
CID 144733803
4-[4-(3,5-difluoro-4-nonan-2-yloxyphenyl)phenyl]-1-(4-fluoropentyl)silinane
CID 173311068
1-[4-(4-ethylcyclohexyl)phenyl]-3-fluoro-5-[(2S)-octan-2-yl]oxybenzene
CID 139820373
2-decan-2-yloxy-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683472
1,3-difluoro-2-hexan-2-yloxy-5-(4-propan-2-ylcyclohexyl)benzene
CID 143772778
1-[4-(2-fluoroethenyl)cyclohexyl]-4-(4-hexylphenyl)benzene
CID 67859483
1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane
CID 20816614
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
1-butoxy-4-[4-[4-(2-fluoroethenyl)cyclohexyl]phenyl]benzene
CID 67859342
4-(3,5-difluoro-4-nonan-2-yloxyphenyl)-1-(4-heptylcyclohexyl)silinane
CID 173310554
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene?
The IUPAC name of 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene (CID 20750952) is 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene.
What is the SMILES notation for 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene?
The canonical SMILES for 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene is CCCCCCC(C)Oc1c(F)cc(-c2ccc(C3CCC(/C=C/C(C)CC)CC3)cc2)cc1F.
What is the InChIKey of 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene?
The InChIKey is XFZREHYUMPGGPT-VAWYXSNFSA-N. The full InChI is InChI=1S/C32H44F2O/c1-5-7-8-9-10-24(4)35-32-30(33)21-29(22-31(32)34)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-11-23(3)6-2/h11-12,17-26H,5-10,13-16H2,1-4H3/b12-11+.
What are the key properties of 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene?
1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene has a molecular weight of 482.70 g/mol, XLogP of 10.25, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene is sourced from PubChem (CID 20750952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).