1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene

C35H39F3O — CID 67737891

IUPAC1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C35H39F3O/c1-3-21-39-33-20-19-31(34(37)35(33)38)28-15-11-26(12-16-28)29-17-18-30(32(36)22-29)27-13-9-25(10-14-27)24-7-5-23(4-2)6-8-24/h4,11-12,15-20,22-25,27H,2-3,5-10,13-14,21H2,1H3
InChIKeyLWKTVMFNOGCSSW-UHFFFAOYSA-N
MW532.69 g/mol
LogP10.49
Rot. Bonds8

About 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene (PubChem CID 67737891) has the molecular formula C35H39F3O and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene.

Molecular Properties

Compound Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
PubChem CID67737891
Molecular FormulaC35H39F3O
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C35H39F3O/c1-3-21-39-33-20-19-31(34(37)35(33)38)28-15-11-26(12-16-28)29-17-18-30(32(36)22-29)27-13-9-25(10-14-27)24-7-5-23(4-2)6-8-24/h4,11-12,15-20,22-25,27H,2-3,5-10,13-14,21H2,1H3
InChIKeyLWKTVMFNOGCSSW-UHFFFAOYSA-N
XLogP10.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 510.49
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-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene (CID 67737891) is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene.
What is the SMILES notation for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The canonical SMILES for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene is C=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3F)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The InChIKey is LWKTVMFNOGCSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3O/c1-3-21-39-33-20-19-31(34(37)35(33)38)28-15-11-26(12-16-28)29-17-18-30(32(36)22-29)27-13-9-25(10-14-27)24-7-5-23(4-2)6-8-24/h4,11-12,15-20,22-25,27H,2-3,5-10,13-14,21H2,1H3.
What are the key properties of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene has a molecular weight of 532.69 g/mol, XLogP of 10.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene is sourced from PubChem (CID 67737891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).