1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene

C26H30F4O — CID 134358776

IUPAC1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene
SMILESC=COc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H30F4O/c1-3-5-6-7-8-17-9-11-18(12-10-17)19-13-14-20(24(28)23(19)27)21-15-16-22(31-4-2)26(30)25(21)29/h4,13-18H,2-3,5-12H2,1H3
InChIKeyDYGJWQPYUQMOBS-UHFFFAOYSA-N
MW434.52 g/mol
LogP8.68
Rot. Bonds9

About 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene

1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene (PubChem CID 134358776) has the molecular formula C26H30F4O and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene
PubChem CID134358776
Molecular FormulaC26H30F4O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene
SMILESC=COc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H30F4O/c1-3-5-6-7-8-17-9-11-18(12-10-17)19-13-14-20(24(28)23(19)27)21-15-16-22(31-4-2)26(30)25(21)29/h4,13-18H,2-3,5-12H2,1H3
InChIKeyDYGJWQPYUQMOBS-UHFFFAOYSA-N
XLogP8.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-ethenoxy-2,3-difluoro-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 134358618
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 77345581
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 67731026
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 20645953

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene?
The IUPAC name of 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene (CID 134358776) is 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene is C=COc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene?
The InChIKey is DYGJWQPYUQMOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4O/c1-3-5-6-7-8-17-9-11-18(12-10-17)19-13-14-20(24(28)23(19)27)21-15-16-22(31-4-2)26(30)25(21)29/h4,13-18H,2-3,5-12H2,1H3.
What are the key properties of 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene?
1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene has a molecular weight of 434.52 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene is sourced from PubChem (CID 134358776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).