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

C29H29F3O — CID 67730159

IUPAC1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C29H29F3O/c1-3-4-5-19-6-8-20(9-7-19)23-14-15-24(26(30)18-23)21-10-12-22(13-11-21)25-16-17-27(33-2)29(32)28(25)31/h3,10-20H,1,4-9H2,2H3
InChIKeyQUNSOLBKACOTRD-UHFFFAOYSA-N
MW450.54 g/mol
LogP8.69
Rot. Bonds7

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

1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 67730159) has the molecular formula C29H29F3O and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
PubChem CID67730159
Molecular FormulaC29H29F3O
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C29H29F3O/c1-3-4-5-19-6-8-20(9-7-19)23-14-15-24(26(30)18-23)21-10-12-22(13-11-21)25-16-17-27(33-2)29(32)28(25)31/h3,10-20H,1,4-9H2,2H3
InChIKeyQUNSOLBKACOTRD-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-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040
1-[4-(4-but-3-enylcyclohexyl)phenyl]-4-methoxy-2,3-dimethylbenzene
CID 59288380
2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene
CID 77343500
1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886192
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 88998143
4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459506
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021374
2-(4-but-3-enylcyclohexyl)-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021384

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene (CID 67730159) is 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is QUNSOLBKACOTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O/c1-3-4-5-19-6-8-20(9-7-19)23-14-15-24(26(30)18-23)21-10-12-22(13-11-21)25-16-17-27(33-2)29(32)28(25)31/h3,10-20H,1,4-9H2,2H3.
What are the key properties of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene?
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene 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-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 67730159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).