2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene

C32H29F3 — CID 167217742

IUPAC2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc(CC)c(F)c4)cc3)c2F)C1
InChIInChI=1S/C32H29F3/c1-3-5-6-24-15-17-28-27(19-24)21-31(34)29(32(28)35)18-14-23-9-7-22(8-10-23)11-12-25-13-16-26(4-2)30(33)20-25/h7-10,13,16,20-21,24H,3-6,15,17,19H2,1-2H3
InChIKeyUOTYFLXJEJURDK-UHFFFAOYSA-N
MW470.58 g/mol
LogP7.76
Rot. Bonds4

About 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene

2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 167217742) has the molecular formula C32H29F3 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID167217742
Molecular FormulaC32H29F3
Molecular Weight470.58 g/mol
Exact Mass470.22
IUPAC Name2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc(CC)c(F)c4)cc3)c2F)C1
InChIInChI=1S/C32H29F3/c1-3-5-6-24-15-17-28-27(19-24)21-31(34)29(32(28)35)18-14-23-9-7-22(8-10-23)11-12-25-13-16-26(4-2)30(33)20-25/h7-10,13,16,20-21,24H,3-6,15,17,19H2,1-2H3
InChIKeyUOTYFLXJEJURDK-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705146
5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 58839594
[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174156983
2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279853
6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705144
2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 169279765
2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 170444195
5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279831
(3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate
CID 169279860
6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279769
2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852285
6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840135

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene (CID 167217742) is 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene is CCCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc(CC)c(F)c4)cc3)c2F)C1.
What is the InChIKey of 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is UOTYFLXJEJURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3/c1-3-5-6-24-15-17-28-27(19-24)21-31(34)29(32(28)35)18-14-23-9-7-22(8-10-23)11-12-25-13-16-26(4-2)30(33)20-25/h7-10,13,16,20-21,24H,3-6,15,17,19H2,1-2H3.
What are the key properties of 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?
2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 470.58 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 167217742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).