6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene

C31H27F — CID 139876900

IUPAC6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C)cc4)ccc3c2)cc1
InChIInChI=1S/C31H27F/c1-3-4-5-24-10-12-26(13-11-24)14-15-27-17-21-30-29(22-27)20-19-28(31(30)32)18-16-25-8-6-23(2)7-9-25/h3,6-13,17,19-22H,1,4-5,16,18H2,2H3
InChIKeyFBXMXPPKEAGLPF-UHFFFAOYSA-N
MW418.56 g/mol
LogP7.59
Rot. Bonds6

About 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene

6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene (PubChem CID 139876900) has the molecular formula C31H27F and a molecular weight of 418.56 g/mol. Its IUPAC name is 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
PubChem CID139876900
Molecular FormulaC31H27F
Molecular Weight418.56 g/mol
Exact Mass418.21
IUPAC Name6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C)cc4)ccc3c2)cc1
InChIInChI=1S/C31H27F/c1-3-4-5-24-10-12-26(13-11-24)14-15-27-17-21-30-29(22-27)20-19-28(31(30)32)18-16-25-8-6-23(2)7-9-25/h3,6-13,17,19-22H,1,4-5,16,18H2,2H3
InChIKeyFBXMXPPKEAGLPF-UHFFFAOYSA-N
XLogP7.59
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 ≤ 57.59
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

6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876364
2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
CID 139876225
2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139875904
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene
CID 139876065
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876386
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139876924
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139877514
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139875921
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene?
The IUPAC name of 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene (CID 139876900) is 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene.
What is the SMILES notation for 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene?
The canonical SMILES for 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene is C=CCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C)cc4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene?
The InChIKey is FBXMXPPKEAGLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F/c1-3-4-5-24-10-12-26(13-11-24)14-15-27-17-21-30-29(22-27)20-19-28(31(30)32)18-16-25-8-6-23(2)7-9-25/h3,6-13,17,19-22H,1,4-5,16,18H2,2H3.
What are the key properties of 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene?
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene has a molecular weight of 418.56 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene is sourced from PubChem (CID 139876900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).