1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene

C44H56F4O — CID 77345584

IUPAC1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
SMILESCCC=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C44H56F4O/c1-3-5-7-8-9-10-11-13-31-14-16-32(17-15-31)33-18-20-34(21-19-33)37-26-27-38(42(46)41(37)45)35-22-24-36(25-23-35)39-28-29-40(44(48)43(39)47)49-30-12-6-4-2/h6,12,22-29,31-34H,3-5,7-11,13-21,30H2,1-2H3
InChIKeyVFRDBQHMZMWYLG-UHFFFAOYSA-N
MW676.92 g/mol
LogP14.14
Rot. Bonds16

About 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene

1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene (PubChem CID 77345584) has the molecular formula C44H56F4O and a molecular weight of 676.92 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene.

Molecular Properties

Compound Name1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
PubChem CID77345584
Molecular FormulaC44H56F4O
Molecular Weight676.92 g/mol
Exact Mass676.43
IUPAC Name1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
SMILESCCC=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C44H56F4O/c1-3-5-7-8-9-10-11-13-31-14-16-32(17-15-31)33-18-20-34(21-19-33)37-26-27-38(42(46)41(37)45)35-22-24-36(25-23-35)39-28-29-40(44(48)43(39)47)49-30-12-6-4-2/h6,12,22-29,31-34H,3-5,7-11,13-21,30H2,1-2H3
InChIKeyVFRDBQHMZMWYLG-UHFFFAOYSA-N
XLogP14.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.92
LogP ≤ 514.14
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'}

Analyze 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 67731026
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 77345581
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
1-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 67748684
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
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-nonoxybenzene
CID 67737967
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene?
The IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene (CID 77345584) is 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene.
What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene?
The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene is CCC=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene?
The InChIKey is VFRDBQHMZMWYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F4O/c1-3-5-7-8-9-10-11-13-31-14-16-32(17-15-31)33-18-20-34(21-19-33)37-26-27-38(42(46)41(37)45)35-22-24-36(25-23-35)39-28-29-40(44(48)43(39)47)49-30-12-6-4-2/h6,12,22-29,31-34H,3-5,7-11,13-21,30H2,1-2H3.
What are the key properties of 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene?
1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene has a molecular weight of 676.92 g/mol, XLogP of 14.14, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene is sourced from PubChem (CID 77345584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).