6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene

C29H27F3 — CID 139852206

IUPAC6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1ccc(C2CCc3cc(C#Cc4ccc(F)c(F)c4)c(F)cc3C2)cc1
InChIInChI=1S/C29H27F3/c1-2-3-4-5-20-6-10-22(11-7-20)23-13-14-24-17-25(28(31)19-26(24)18-23)12-8-21-9-15-27(30)29(32)16-21/h6-7,9-11,15-17,19,23H,2-5,13-14,18H2,1H3
InChIKeyLUKRCMOMDVCYPZ-UHFFFAOYSA-N
MW432.53 g/mol
LogP7.51
Rot. Bonds5

About 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene

6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852206) has the molecular formula C29H27F3 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139852206
Molecular FormulaC29H27F3
Molecular Weight432.53 g/mol
Exact Mass432.21
IUPAC Name6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1ccc(C2CCc3cc(C#Cc4ccc(F)c(F)c4)c(F)cc3C2)cc1
InChIInChI=1S/C29H27F3/c1-2-3-4-5-20-6-10-22(11-7-20)23-13-14-24-17-25(28(31)19-26(24)18-23)12-8-21-9-15-27(30)29(32)16-21/h6-7,9-11,15-17,19,23H,2-5,13-14,18H2,1H3
InChIKeyLUKRCMOMDVCYPZ-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 57.51
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-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782
2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852995
7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852444
2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853434
3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849824
2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852058
7,8-difluoro-2-(4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848195
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852272
2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848164
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene (CID 139852206) is 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene is CCCCCc1ccc(C2CCc3cc(C#Cc4ccc(F)c(F)c4)c(F)cc3C2)cc1.
What is the InChIKey of 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is LUKRCMOMDVCYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3/c1-2-3-4-5-20-6-10-22(11-7-20)23-13-14-24-17-25(28(31)19-26(24)18-23)12-8-21-9-15-27(30)29(32)16-21/h6-7,9-11,15-17,19,23H,2-5,13-14,18H2,1H3.
What are the key properties of 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene?
6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 432.53 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).