1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene

C34H37F5O — CID 150865654

IUPAC1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCCC1CCC(CCc2ccc3c(C#Cc4cc(F)c(OC(F)F)c(F)c4)c(F)ccc3c2)CC1
InChIInChI=1S/C34H37F5O/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-17-28-27(20-25)16-19-30(35)29(28)18-15-26-21-31(36)33(32(37)22-26)40-34(38)39/h14,16-17,19-24,34H,2-13H2,1H3
InChIKeyKSZJPRDFJBCFTE-UHFFFAOYSA-N
MW556.66 g/mol
LogP10.36
Rot. Bonds11

About 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene

1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene (PubChem CID 150865654) has the molecular formula C34H37F5O and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
PubChem CID150865654
Molecular FormulaC34H37F5O
Molecular Weight556.66 g/mol
Exact Mass556.28
IUPAC Name1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCCC1CCC(CCc2ccc3c(C#Cc4cc(F)c(OC(F)F)c(F)c4)c(F)ccc3c2)CC1
InChIInChI=1S/C34H37F5O/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-17-28-27(20-25)16-19-30(35)29(28)18-15-26-21-31(36)33(32(37)22-26)40-34(38)39/h14,16-17,19-24,34H,2-13H2,1H3
InChIKeyKSZJPRDFJBCFTE-UHFFFAOYSA-N
XLogP10.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene
CID 139851437
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139851149
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139850972
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene?
The IUPAC name of 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene (CID 150865654) is 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene is CCCCCCCC1CCC(CCc2ccc3c(C#Cc4cc(F)c(OC(F)F)c(F)c4)c(F)ccc3c2)CC1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene?
The InChIKey is KSZJPRDFJBCFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F5O/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-17-28-27(20-25)16-19-30(35)29(28)18-15-26-21-31(36)33(32(37)22-26)40-34(38)39/h14,16-17,19-24,34H,2-13H2,1H3.
What are the key properties of 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene?
1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene has a molecular weight of 556.66 g/mol, XLogP of 10.36, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-2-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 150865654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).