1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene

C32H35F3O — CID 67730090

IUPAC1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C32H35F3O/c1-3-5-7-22-8-10-23(11-9-22)26-16-17-27(29(33)21-26)24-12-14-25(15-13-24)28-18-19-30(32(35)31(28)34)36-20-6-4-2/h3,12-19,21-23H,1,4-11,20H2,2H3
InChIKeyWALBAKRMHLRREL-UHFFFAOYSA-N
MW492.63 g/mol
LogP9.86
Rot. Bonds10

About 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene

1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene (PubChem CID 67730090) has the molecular formula C32H35F3O and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
PubChem CID67730090
Molecular FormulaC32H35F3O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C32H35F3O/c1-3-5-7-22-8-10-23(11-9-22)26-16-17-27(29(33)21-26)24-12-14-25(15-13-24)28-18-19-30(32(35)31(28)34)36-20-6-4-2/h3,12-19,21-23H,1,4-11,20H2,2H3
InChIKeyWALBAKRMHLRREL-UHFFFAOYSA-N
XLogP9.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67730159
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene?
The IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene (CID 67730090) is 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene?
The InChIKey is WALBAKRMHLRREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3O/c1-3-5-7-22-8-10-23(11-9-22)26-16-17-27(29(33)21-26)24-12-14-25(15-13-24)28-18-19-30(32(35)31(28)34)36-20-6-4-2/h3,12-19,21-23H,1,4-11,20H2,2H3.
What are the key properties of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene?
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene has a molecular weight of 492.63 g/mol, XLogP of 9.86, 10 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]-4-butoxy-2,3-difluorobenzene is sourced from PubChem (CID 67730090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).