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

C31H33F3O — CID 67730547

IUPAC1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C31H33F3O/c1-3-5-6-21-7-9-23(10-8-21)26-16-15-25(20-28(26)32)22-11-13-24(14-12-22)27-17-18-29(35-19-4-2)31(34)30(27)33/h3,11-18,20-21,23H,1,4-10,19H2,2H3
InChIKeyRQXCDLJVALGWKM-UHFFFAOYSA-N
MW478.60 g/mol
LogP9.47
Rot. Bonds9

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

1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene (PubChem CID 67730547) has the molecular formula C31H33F3O and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene.

Molecular Properties

Compound Name1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
PubChem CID67730547
Molecular FormulaC31H33F3O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C31H33F3O/c1-3-5-6-21-7-9-23(10-8-21)26-16-15-25(20-28(26)32)22-11-13-24(14-12-22)27-17-18-29(35-19-4-2)31(34)30(27)33/h3,11-18,20-21,23H,1,4-10,19H2,2H3
InChIKeyRQXCDLJVALGWKM-UHFFFAOYSA-N
XLogP9.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 59.47
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-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67730219
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67737891
2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 77343540
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
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
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene (CID 67730547) is 1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene.
What is the SMILES notation for 1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The canonical SMILES for 1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of 1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The InChIKey is RQXCDLJVALGWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O/c1-3-5-6-21-7-9-23(10-8-21)26-16-15-25(20-28(26)32)22-11-13-24(14-12-22)27-17-18-29(35-19-4-2)31(34)30(27)33/h3,11-18,20-21,23H,1,4-10,19H2,2H3.
What are the key properties of 1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene?
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene has a molecular weight of 478.60 g/mol, XLogP of 9.47, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene is sourced from PubChem (CID 67730547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).