3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene

C24H28F2O — CID 58660670

IUPAC3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCC1CCC(c2ccc(-c3ccc4c(c3)COC(CCF)C4)c(F)c2)CC1
InChIInChI=1S/C24H28F2O/c1-16-2-4-17(5-3-16)19-8-9-23(24(26)14-19)20-7-6-18-13-22(10-11-25)27-15-21(18)12-20/h6-9,12,14,16-17,22H,2-5,10-11,13,15H2,1H3
InChIKeyMXEMVTCXDJVAAY-UHFFFAOYSA-N
MW370.48 g/mol
LogP6.59
Rot. Bonds4

About 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene

3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene (PubChem CID 58660670) has the molecular formula C24H28F2O and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
PubChem CID58660670
Molecular FormulaC24H28F2O
Molecular Weight370.48 g/mol
Exact Mass370.21
IUPAC Name3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCC1CCC(c2ccc(-c3ccc4c(c3)COC(CCF)C4)c(F)c2)CC1
InChIInChI=1S/C24H28F2O/c1-16-2-4-17(5-3-16)19-8-9-23(24(26)14-19)20-7-6-18-13-22(10-11-25)27-15-21(18)12-20/h6-9,12,14,16-17,22H,2-5,10-11,13,15H2,1H3
InChIKeyMXEMVTCXDJVAAY-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
CID 58660412
8-fluoro-2-(2-fluoroethyl)-6-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-2H-chromene
CID 58660633
1,2-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 159316188
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997
2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 21265179
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
2-chloro-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;molecular hydrogen
CID 157087004
1,2-difluoro-6-[2-fluoro-4-(4-methylcyclohexyl)phenyl]naphthalene
CID 122609106
1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 91439286
1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 139749319
7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-4H-chromen-3-one
CID 58660536
2-fluoro-4-(4-methylcyclohexyl)-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749385

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene (CID 58660670) is 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene is CC1CCC(c2ccc(-c3ccc4c(c3)COC(CCF)C4)c(F)c2)CC1.
What is the InChIKey of 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene?
The InChIKey is MXEMVTCXDJVAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O/c1-16-2-4-17(5-3-16)19-8-9-23(24(26)14-19)20-7-6-18-13-22(10-11-25)27-15-21(18)12-20/h6-9,12,14,16-17,22H,2-5,10-11,13,15H2,1H3.
What are the key properties of 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene?
3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene has a molecular weight of 370.48 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).