2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene

C28H22F2 — CID 139858681

IUPAC2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C28H22F2/c1-2-3-4-20-5-9-22(10-6-20)26-14-13-23(28(30)19-26)11-7-21-8-12-25-18-27(29)16-15-24(25)17-21/h5-6,8-10,12-19H,2-4H2,1H3
InChIKeyUHGCKWWOOXKOPS-UHFFFAOYSA-N
MW396.48 g/mol
LogP7.53
Rot. Bonds4

About 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene

2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139858681) has the molecular formula C28H22F2 and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139858681
Molecular FormulaC28H22F2
Molecular Weight396.48 g/mol
Exact Mass396.17
IUPAC Name2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESCCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C28H22F2/c1-2-3-4-20-5-9-22(10-6-20)26-14-13-23(28(30)19-26)11-7-21-8-12-25-18-27(29)16-15-24(25)17-21/h5-6,8-10,12-19H,2-4H2,1H3
InChIKeyUHGCKWWOOXKOPS-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 57.53
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-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858176
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858362
2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857042
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene
CID 139854018
2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139847308
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene (CID 139858681) is 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene is CCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is UHGCKWWOOXKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2/c1-2-3-4-20-5-9-22(10-6-20)26-14-13-23(28(30)19-26)11-7-21-8-12-25-18-27(29)16-15-24(25)17-21/h5-6,8-10,12-19H,2-4H2,1H3.
What are the key properties of 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 396.48 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139858681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).