1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene

C30H38F2O — CID 154607190

IUPAC1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(C2CCC(c3ccc(CCc4ccc(OCC)c(F)c4F)cc3)CC2)CC1
InChIInChI=1S/C30H38F2O/c1-3-21-5-10-23(11-6-21)25-15-17-26(18-16-25)24-12-7-22(8-13-24)9-14-27-19-20-28(33-4-2)30(32)29(27)31/h3,7-8,12-13,19-21,23,25-26H,1,4-6,9-11,14-18H2,2H3
InChIKeyFCYZBRMZYKNMGJ-UHFFFAOYSA-N
MW452.63 g/mol
LogP8.41
Rot. Bonds8

About 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene

1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 154607190) has the molecular formula C30H38F2O and a molecular weight of 452.63 g/mol. Its IUPAC name is 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID154607190
Molecular FormulaC30H38F2O
Molecular Weight452.63 g/mol
Exact Mass452.29
IUPAC Name1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(C2CCC(c3ccc(CCc4ccc(OCC)c(F)c4F)cc3)CC2)CC1
InChIInChI=1S/C30H38F2O/c1-3-21-5-10-23(11-6-21)25-15-17-26(18-16-25)24-12-7-22(8-13-24)9-14-27-19-20-28(33-4-2)30(32)29(27)31/h3,7-8,12-13,19-21,23,25-26H,1,4-6,9-11,14-18H2,2H3
InChIKeyFCYZBRMZYKNMGJ-UHFFFAOYSA-N
XLogP8.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
CID 154607279
4-(4-ethenylcyclohexyl)-1-ethoxy-2-fluorobenzene
CID 71422813
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene
CID 154607414
1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 20621738
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene
CID 123495077
3-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139862825
1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 154607428
2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967578
1-ethoxy-2,3-difluoro-4-[[4-(4-propylphenyl)cyclohexyl]methoxy]benzene
CID 118595885
4-[4-[4-[4-(4-ethenylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]-1-ethyl-2-fluorobenzene
CID 88993446
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene (CID 154607190) is 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene is C=CC1CCC(C2CCC(c3ccc(CCc4ccc(OCC)c(F)c4F)cc3)CC2)CC1.
What is the InChIKey of 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is FCYZBRMZYKNMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2O/c1-3-21-5-10-23(11-6-21)25-15-17-26(18-16-25)24-12-7-22(8-13-24)9-14-27-19-20-28(33-4-2)30(32)29(27)31/h3,7-8,12-13,19-21,23,25-26H,1,4-6,9-11,14-18H2,2H3.
What are the key properties of 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene?
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 452.63 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 154607190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).