2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene

C31H27F — CID 139877478

IUPAC2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
SMILESC=CCCc1ccc(-c2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)cc1
InChIInChI=1S/C31H27F/c1-3-5-7-23-8-14-26(15-9-23)27-16-10-24(11-17-27)12-18-28-19-20-29-22-25(6-4-2)13-21-30(29)31(28)32/h3,8-11,13-17,19-22H,1,4-7H2,2H3
InChIKeyYRHMXUJVNMKEFI-UHFFFAOYSA-N
MW418.56 g/mol
LogP8.12
Rot. Bonds6

About 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene

2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene (PubChem CID 139877478) has the molecular formula C31H27F and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene.

Molecular Properties

Compound Name2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
PubChem CID139877478
Molecular FormulaC31H27F
Molecular Weight418.56 g/mol
Exact Mass418.21
IUPAC Name2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
SMILESC=CCCc1ccc(-c2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)cc1
InChIInChI=1S/C31H27F/c1-3-5-7-23-8-14-26(15-9-23)27-16-10-24(11-17-27)12-18-28-19-20-29-22-25(6-4-2)13-21-30(29)31(28)32/h3,8-11,13-17,19-22H,1,4-7H2,2H3
InChIKeyYRHMXUJVNMKEFI-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
CID 139876511
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
The IUPAC name of 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene (CID 139877478) is 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene.
What is the SMILES notation for 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
The canonical SMILES for 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene is C=CCCc1ccc(-c2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
The InChIKey is YRHMXUJVNMKEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F/c1-3-5-7-23-8-14-26(15-9-23)27-16-10-24(11-17-27)12-18-28-19-20-29-22-25(6-4-2)13-21-30(29)31(28)32/h3,8-11,13-17,19-22H,1,4-7H2,2H3.
What are the key properties of 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene?
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene has a molecular weight of 418.56 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene is sourced from PubChem (CID 139877478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).