4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene

C26H38F4O — CID 131995374

IUPAC4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene
SMILESCCCCC1CCCC(C2CCC(C(F)(F)OC3=CC(F)=C(C)C(F)C=C3)CC2)CC1
InChIInChI=1S/C26H38F4O/c1-3-4-6-19-7-5-8-20(10-9-19)21-11-13-22(14-12-21)26(29,30)31-23-15-16-24(27)18(2)25(28)17-23/h15-17,19-22,24H,3-14H2,1-2H3
InChIKeyKDWHJPKTQUCOHO-UHFFFAOYSA-N
MW442.58 g/mol
LogP8.82
Rot. Bonds7

About 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene

4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene (PubChem CID 131995374) has the molecular formula C26H38F4O and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene
PubChem CID131995374
Molecular FormulaC26H38F4O
Molecular Weight442.58 g/mol
Exact Mass442.29
IUPAC Name4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene
SMILESCCCCC1CCCC(C2CCC(C(F)(F)OC3=CC(F)=C(C)C(F)C=C3)CC2)CC1
InChIInChI=1S/C26H38F4O/c1-3-4-6-19-7-5-8-20(10-9-19)21-11-13-22(14-12-21)26(29,30)31-23-15-16-24(27)18(2)25(28)17-23/h15-17,19-22,24H,3-14H2,1-2H3
InChIKeyKDWHJPKTQUCOHO-UHFFFAOYSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene (CID 131995374) is 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene is CCCCC1CCCC(C2CCC(C(F)(F)OC3=CC(F)=C(C)C(F)C=C3)CC2)CC1.
What is the InChIKey of 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene?
The InChIKey is KDWHJPKTQUCOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F4O/c1-3-4-6-19-7-5-8-20(10-9-19)21-11-13-22(14-12-21)26(29,30)31-23-15-16-24(27)18(2)25(28)17-23/h15-17,19-22,24H,3-14H2,1-2H3.
What are the key properties of 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene?
4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene has a molecular weight of 442.58 g/mol, XLogP of 8.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 131995374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).