2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene

C29H22F2 — CID 139857042

IUPAC2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
SMILESC/C=C/CCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C29H22F2/c1-2-3-4-5-21-6-10-23(11-7-21)27-15-14-24(29(31)20-27)12-8-22-9-13-26-19-28(30)17-16-25(26)18-22/h2-3,6-7,9-11,13-20H,4-5H2,1H3/b3-2+
InChIKeyHWICVXONCOJKAX-NSCUHMNNSA-N
MW408.49 g/mol
LogP7.69
Rot. Bonds4

About 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene

2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene (PubChem CID 139857042) has the molecular formula C29H22F2 and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
PubChem CID139857042
Molecular FormulaC29H22F2
Molecular Weight408.49 g/mol
Exact Mass408.17
IUPAC Name2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
SMILESC/C=C/CCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C29H22F2/c1-2-3-4-5-21-6-10-23(11-7-21)27-15-14-24(29(31)20-27)12-8-22-9-13-26-19-28(30)17-16-25(26)18-22/h2-3,6-7,9-11,13-20H,4-5H2,1H3/b3-2+
InChIKeyHWICVXONCOJKAX-NSCUHMNNSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 57.69
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-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859178
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858176
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858561
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
CID 139754130
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139876924
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene (CID 139857042) is 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene?
The InChIKey is HWICVXONCOJKAX-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H22F2/c1-2-3-4-5-21-6-10-23(11-7-21)27-15-14-24(29(31)20-27)12-8-22-9-13-26-19-28(30)17-16-25(26)18-22/h2-3,6-7,9-11,13-20H,4-5H2,1H3/b3-2+.
What are the key properties of 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene?
2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene has a molecular weight of 408.49 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).