2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

C28H26F2 — CID 139853434

IUPAC2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3cc(C#Cc4cccc(F)c4F)ccc3C2)cc1
InChIInChI=1S/C28H26F2/c1-2-3-5-20-8-12-22(13-9-20)25-17-16-24-18-21(11-15-26(24)19-25)10-14-23-6-4-7-27(29)28(23)30/h4,6-9,11-13,15,18,25H,2-3,5,16-17,19H2,1H3
InChIKeyIVQPFCIZZWASOV-UHFFFAOYSA-N
MW400.51 g/mol
LogP6.98
Rot. Bonds4

About 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853434) has the molecular formula C28H26F2 and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139853434
Molecular FormulaC28H26F2
Molecular Weight400.51 g/mol
Exact Mass400.20
IUPAC Name2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3cc(C#Cc4cccc(F)c4F)ccc3C2)cc1
InChIInChI=1S/C28H26F2/c1-2-3-5-20-8-12-22(13-9-20)25-17-16-24-18-21(11-15-26(24)19-25)10-14-23-6-4-7-27(29)28(23)30/h4,6-9,11-13,15,18,25H,2-3,5,16-17,19H2,1H3
InChIKeyIVQPFCIZZWASOV-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 56.98
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

2-(4-butyl-2-fluorophenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853455
2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852995
6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853124
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852272
2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852285
6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852206
7,8-difluoro-2-(4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848195
6-(2,3-difluorophenyl)-7-fluoro-2-(4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853433
1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112430
2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782
2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853489
6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139853249

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139853434) is 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCc1ccc(C2CCc3cc(C#Cc4cccc(F)c4F)ccc3C2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IVQPFCIZZWASOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2/c1-2-3-5-20-8-12-22(13-9-20)25-17-16-24-18-21(11-15-26(24)19-25)10-14-23-6-4-7-27(29)28(23)30/h4,6-9,11-13,15,18,25H,2-3,5,16-17,19H2,1H3.
What are the key properties of 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 400.51 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).