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

C29H27F3 — CID 139852444

IUPAC7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1ccc(C2CCc3cc(C#Cc4ccc(F)cc4)c(F)cc3C2)c(F)c1
InChIInChI=1S/C29H27F3/c1-2-3-4-5-21-9-15-27(29(32)16-21)23-12-11-22-17-24(28(31)19-25(22)18-23)10-6-20-7-13-26(30)14-8-20/h7-9,13-17,19,23H,2-5,11-12,18H2,1H3
InChIKeyBFAJHWPKXHYZPB-UHFFFAOYSA-N
MW432.53 g/mol
LogP7.51
Rot. Bonds5

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

7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852444) has the molecular formula C29H27F3 and a molecular weight of 432.53 g/mol. Its IUPAC name is 7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139852444
Molecular FormulaC29H27F3
Molecular Weight432.53 g/mol
Exact Mass432.21
IUPAC Name7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1ccc(C2CCc3cc(C#Cc4ccc(F)cc4)c(F)cc3C2)c(F)c1
InChIInChI=1S/C29H27F3/c1-2-3-4-5-21-9-15-27(29(32)16-21)23-12-11-22-17-24(28(31)19-25(22)18-23)10-6-20-7-13-26(30)14-8-20/h7-9,13-17,19,23H,2-5,11-12,18H2,1H3
InChIKeyBFAJHWPKXHYZPB-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

6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852206
2-(4-butyl-2-fluorophenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853455
2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853489
2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852058
2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782
2-(4-butyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848519
2-ethyl-7-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853068
6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853124
5,6,7-trifluoro-2-(2-fluoro-4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848991
3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849619
6-(4-ethyl-2-fluorophenyl)-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849176
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852567

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139852444) is 7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCCc1ccc(C2CCc3cc(C#Cc4ccc(F)cc4)c(F)cc3C2)c(F)c1.
What is the InChIKey of 7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is BFAJHWPKXHYZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3/c1-2-3-4-5-21-9-15-27(29(32)16-21)23-12-11-22-17-24(28(31)19-25(22)18-23)10-6-20-7-13-26(30)14-8-20/h7-9,13-17,19,23H,2-5,11-12,18H2,1H3.
What are the key properties of 7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-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 7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).