2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene

C33H37ClF2 — CID 139851301

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C33H37ClF2/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-15-20-30-29(22-26)19-18-28(33(30)36)17-14-27-16-21-31(34)32(35)23-27/h15-16,18-25H,2-13H2,1H3
InChIKeySYQILWJJFKFFEN-UHFFFAOYSA-N
MW507.11 g/mol
LogP10.27
Rot. Bonds9

About 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene (PubChem CID 139851301) has the molecular formula C33H37ClF2 and a molecular weight of 507.11 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
PubChem CID139851301
Molecular FormulaC33H37ClF2
Molecular Weight507.11 g/mol
Exact Mass506.26
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C33H37ClF2/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-15-20-30-29(22-26)19-18-28(33(30)36)17-14-27-16-21-31(34)32(35)23-27/h15-16,18-25H,2-13H2,1H3
InChIKeySYQILWJJFKFFEN-UHFFFAOYSA-N
XLogP10.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.11
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-chloro-3-fluorophenyl)ethynyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139850950
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
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139850972
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene (CID 139851301) is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene is CCCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(Cl)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene?
The InChIKey is SYQILWJJFKFFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF2/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-15-20-30-29(22-26)19-18-28(33(30)36)17-14-27-16-21-31(34)32(35)23-27/h15-16,18-25H,2-13H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene?
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene has a molecular weight of 507.11 g/mol, XLogP of 10.27, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139851301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).