1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene

C29H38F4O — CID 134358699

IUPAC1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C29H38F4O/c1-3-5-6-7-8-9-10-20-11-13-21(14-12-20)22-15-16-23(27(31)26(22)30)24-17-18-25(34-19-4-2)29(33)28(24)32/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyXFMXBYVSVDICOI-UHFFFAOYSA-N
MW478.61 g/mol
LogP9.72
Rot. Bonds12

About 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene

1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene (PubChem CID 134358699) has the molecular formula C29H38F4O and a molecular weight of 478.61 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene.

Molecular Properties

Compound Name1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
PubChem CID134358699
Molecular FormulaC29H38F4O
Molecular Weight478.61 g/mol
Exact Mass478.29
IUPAC Name1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C29H38F4O/c1-3-5-6-7-8-9-10-20-11-13-21(14-12-20)22-15-16-23(27(31)26(22)30)24-17-18-25(34-19-4-2)29(33)28(24)32/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyXFMXBYVSVDICOI-UHFFFAOYSA-N
XLogP9.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene 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-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene
CID 134358776
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene?
The IUPAC name of 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene (CID 134358699) is 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene.
What is the SMILES notation for 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene?
The canonical SMILES for 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene is CCCCCCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene?
The InChIKey is XFMXBYVSVDICOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F4O/c1-3-5-6-7-8-9-10-20-11-13-21(14-12-20)22-15-16-23(27(31)26(22)30)24-17-18-25(34-19-4-2)29(33)28(24)32/h15-18,20-21H,3-14,19H2,1-2H3.
What are the key properties of 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene?
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene has a molecular weight of 478.61 g/mol, XLogP of 9.72, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene is sourced from PubChem (CID 134358699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).