4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile

C34H47F2NO — CID 142023839

IUPAC4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OC[C@@H](F)[C@H](F)CCCCC)cc3)cc2)CC1
InChIInChI=1S/C34H47F2NO/c1-3-5-7-8-10-22-34(26-37)23-20-30(21-24-34)28-14-12-27(13-15-28)29-16-18-31(19-17-29)38-25-33(36)32(35)11-9-6-4-2/h12-19,30,32-33H,3-11,20-25H2,1-2H3/t30?,32-,33-,34?/m1/s1
InChIKeyDBUDPZDIXMNRFQ-HPHSVLIFSA-N
MW523.75 g/mol
LogP10.52
Rot. Bonds16

About 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile

4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile (PubChem CID 142023839) has the molecular formula C34H47F2NO and a molecular weight of 523.75 g/mol. Its IUPAC name is 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
PubChem CID142023839
Molecular FormulaC34H47F2NO
Molecular Weight523.75 g/mol
Exact Mass523.36
IUPAC Name4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OC[C@@H](F)[C@H](F)CCCCC)cc3)cc2)CC1
InChIInChI=1S/C34H47F2NO/c1-3-5-7-8-10-22-34(26-37)23-20-30(21-24-34)28-14-12-27(13-15-28)29-16-18-31(19-17-29)38-25-33(36)32(35)11-9-6-4-2/h12-19,30,32-33H,3-11,20-25H2,1-2H3/t30?,32-,33-,34?/m1/s1
InChIKeyDBUDPZDIXMNRFQ-HPHSVLIFSA-N
XLogP10.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.75
LogP ≤ 510.52
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-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361
4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
CID 139882493
2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
CID 139882457
1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate
CID 139882294
[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-3-methylbutanoate
CID 139882455
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 58823313
[4-[4-(4-cyano-4-nonylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
CID 88646114
[4-[4-(4-cyano-4-decylcyclohexyl)phenyl]phenyl] 2-chloro-4-methylpentanoate
CID 88646115
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 18643180

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile (CID 142023839) is 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile is CCCCCCCC1(C#N)CCC(c2ccc(-c3ccc(OC[C@@H](F)[C@H](F)CCCCC)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile?
The InChIKey is DBUDPZDIXMNRFQ-HPHSVLIFSA-N. The full InChI is InChI=1S/C34H47F2NO/c1-3-5-7-8-10-22-34(26-37)23-20-30(21-24-34)28-14-12-27(13-15-28)29-16-18-31(19-17-29)38-25-33(36)32(35)11-9-6-4-2/h12-19,30,32-33H,3-11,20-25H2,1-2H3/t30?,32-,33-,34?/m1/s1.
What are the key properties of 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile?
4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile has a molecular weight of 523.75 g/mol, XLogP of 10.52, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile is sourced from PubChem (CID 142023839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).