7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene

C22H32F2O — CID 58660585

IUPAC7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene
SMILESCCCCc1ccc2c(c1)COC(C1CCC(CCC(F)F)CC1)C2
InChIInChI=1S/C22H32F2O/c1-2-3-4-17-7-11-19-14-21(25-15-20(19)13-17)18-9-5-16(6-10-18)8-12-22(23)24/h7,11,13,16,18,21-22H,2-6,8-10,12,14-15H2,1H3
InChIKeyNUNPJJZKXQSEPY-UHFFFAOYSA-N
MW350.49 g/mol
LogP6.32
Rot. Bonds7

About 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene

7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene (PubChem CID 58660585) has the molecular formula C22H32F2O and a molecular weight of 350.49 g/mol. Its IUPAC name is 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene
PubChem CID58660585
Molecular FormulaC22H32F2O
Molecular Weight350.49 g/mol
Exact Mass350.24
IUPAC Name7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene
SMILESCCCCc1ccc2c(c1)COC(C1CCC(CCC(F)F)CC1)C2
InChIInChI=1S/C22H32F2O/c1-2-3-4-17-7-11-19-14-21(25-15-20(19)13-17)18-9-5-16(6-10-18)8-12-22(23)24/h7,11,13,16,18,21-22H,2-6,8-10,12,14-15H2,1H3
InChIKeyNUNPJJZKXQSEPY-UHFFFAOYSA-N
XLogP6.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene
CID 58660755
3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene
CID 58660712
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
2-(4-butylcyclohexyl)-6-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852148
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
5-butyl-2,3-dihydro-1H-indol-2-ol
CID 141157926
7-but-3-enyl-5-fluoro-3-(4-fluorophenyl)-3,4-dihydro-1H-isochromene;7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-5-fluoro-3,4-dihydro-1H-isochromene;3-(4-chlorophenyl)-4,4,5-trifluoro-7-pentyl-1,3-dihydroisochromene;3-[2-(3,4-difluorophenyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene;5-fluoro-4,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isochromene;3-[4-(2-fluoroethyl)phenyl]-7-propyl-3,4-dihydro-1H-isochromene;5-fluoro-7-heptyl-3-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isochromene;5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene
CID 157301657
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539170
2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene
CID 58660427
5-butyl-2-cyclohexyl-2,3-dihydro-1H-indole
CID 4218293

Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene (CID 58660585) is 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene is CCCCc1ccc2c(c1)COC(C1CCC(CCC(F)F)CC1)C2.
What is the InChIKey of 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene?
The InChIKey is NUNPJJZKXQSEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O/c1-2-3-4-17-7-11-19-14-21(25-15-20(19)13-17)18-9-5-16(6-10-18)8-12-22(23)24/h7,11,13,16,18,21-22H,2-6,8-10,12,14-15H2,1H3.
What are the key properties of 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene?
7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene has a molecular weight of 350.49 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).