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

C35H41F3O — CID 67730129

IUPAC1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C35H41F3O/c1-3-5-7-8-9-23-39-33-22-21-31(34(37)35(33)38)28-17-15-27(16-18-28)30-20-19-29(24-32(30)36)26-13-11-25(12-14-26)10-6-4-2/h4,15-22,24-26H,2-3,5-14,23H2,1H3
InChIKeyRFCTUHDPMCOODO-UHFFFAOYSA-N
MW534.71 g/mol
LogP11.03
Rot. Bonds13

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

1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene (PubChem CID 67730129) has the molecular formula C35H41F3O and a molecular weight of 534.71 g/mol. Its IUPAC name is 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene.

Molecular Properties

Compound Name1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
PubChem CID67730129
Molecular FormulaC35H41F3O
Molecular Weight534.71 g/mol
Exact Mass534.31
IUPAC Name1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C35H41F3O/c1-3-5-7-8-9-23-39-33-22-21-31(34(37)35(33)38)28-17-15-27(16-18-28)30-20-19-29(24-32(30)36)26-13-11-25(12-14-26)10-6-4-2/h4,15-22,24-26H,2-3,5-14,23H2,1H3
InChIKeyRFCTUHDPMCOODO-UHFFFAOYSA-N
XLogP11.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 511.03
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]-4-butoxy-2,3-difluorobenzene
CID 67730090
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
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
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
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)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67730159
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene?
The IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene (CID 67730129) is 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene.
What is the SMILES notation for 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene?
The canonical SMILES for 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)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-heptoxybenzene?
The InChIKey is RFCTUHDPMCOODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3O/c1-3-5-7-8-9-23-39-33-22-21-31(34(37)35(33)38)28-17-15-27(16-18-28)30-20-19-29(24-32(30)36)26-13-11-25(12-14-26)10-6-4-2/h4,15-22,24-26H,2-3,5-14,23H2,1H3.
What are the key properties of 1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene?
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene has a molecular weight of 534.71 g/mol, XLogP of 11.03, 13 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-heptoxybenzene is sourced from PubChem (CID 67730129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).