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

C29H29F3O — CID 67730403

IUPAC1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C29H29F3O/c1-3-17-33-27-16-15-25(28(31)29(27)32)22-11-9-20(10-12-22)23-13-14-24(26(30)18-23)21-7-5-19(4-2)6-8-21/h4,9-16,18-19,21H,2-3,5-8,17H2,1H3
InChIKeyTVHUCBGZBDQJAB-UHFFFAOYSA-N
MW450.54 g/mol
LogP8.69
Rot. Bonds7

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

1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene (PubChem CID 67730403) has the molecular formula C29H29F3O and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene.

Molecular Properties

Compound Name1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
PubChem CID67730403
Molecular FormulaC29H29F3O
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C29H29F3O/c1-3-17-33-27-16-15-25(28(31)29(27)32)22-11-9-20(10-12-22)23-13-14-24(26(30)18-23)21-7-5-19(4-2)6-8-21/h4,9-16,18-19,21H,2-3,5-8,17H2,1H3
InChIKeyTVHUCBGZBDQJAB-UHFFFAOYSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 58.69
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-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67737891
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
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-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67730219
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67730332
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene (CID 67730403) is 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene.
What is the SMILES notation for 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The canonical SMILES for 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The InChIKey is TVHUCBGZBDQJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O/c1-3-17-33-27-16-15-25(28(31)29(27)32)22-11-9-20(10-12-22)23-13-14-24(26(30)18-23)21-7-5-19(4-2)6-8-21/h4,9-16,18-19,21H,2-3,5-8,17H2,1H3.
What are the key properties of 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene has a molecular weight of 450.54 g/mol, XLogP of 8.69, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene is sourced from PubChem (CID 67730403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).