1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene

C29H43F3O2 — CID 134190958

IUPAC1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene
SMILESCCCCCCCCCCCOC1CCC(CCc2ccc3c(c2F)C(F)(F)OC(C)=C3)CC1
InChIInChI=1S/C29H43F3O2/c1-3-4-5-6-7-8-9-10-11-20-33-26-18-13-23(14-19-26)12-15-24-16-17-25-21-22(2)34-29(31,32)27(25)28(24)30/h16-17,21,23,26H,3-15,18-20H2,1-2H3
InChIKeyVRVZDGUKRZWOND-UHFFFAOYSA-N
MW480.66 g/mol
LogP9.30
Rot. Bonds14

About 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene

1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene (PubChem CID 134190958) has the molecular formula C29H43F3O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene.

Molecular Properties

Compound Name1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene
PubChem CID134190958
Molecular FormulaC29H43F3O2
Molecular Weight480.66 g/mol
Exact Mass480.32
IUPAC Name1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene
SMILESCCCCCCCCCCCOC1CCC(CCc2ccc3c(c2F)C(F)(F)OC(C)=C3)CC1
InChIInChI=1S/C29H43F3O2/c1-3-4-5-6-7-8-9-10-11-20-33-26-18-13-23(14-19-26)12-15-24-16-17-25-21-22(2)34-29(31,32)27(25)28(24)30/h16-17,21,23,26H,3-15,18-20H2,1-2H3
InChIKeyVRVZDGUKRZWOND-UHFFFAOYSA-N
XLogP9.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene
CID 134190957
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
4-[2-(4-octoxycyclohexyl)ethyl]benzenethiol
CID 173376301
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955
1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18658960
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene
CID 58141644
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
CID 58141552

Frequently Asked Questions

What is the IUPAC name of 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene?
The IUPAC name of 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene (CID 134190958) is 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene.
What is the SMILES notation for 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene?
The canonical SMILES for 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene is CCCCCCCCCCCOC1CCC(CCc2ccc3c(c2F)C(F)(F)OC(C)=C3)CC1.
What is the InChIKey of 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene?
The InChIKey is VRVZDGUKRZWOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F3O2/c1-3-4-5-6-7-8-9-10-11-20-33-26-18-13-23(14-19-26)12-15-24-16-17-25-21-22(2)34-29(31,32)27(25)28(24)30/h16-17,21,23,26H,3-15,18-20H2,1-2H3.
What are the key properties of 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene?
1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene has a molecular weight of 480.66 g/mol, XLogP of 9.30, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene is sourced from PubChem (CID 134190958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).