2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene

C33H33F — CID 139877052

IUPAC2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
SMILESCCCCc1ccc(CCc2ccc3cc(C#Cc4ccc(CCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C33H33F/c1-3-5-7-26-10-14-28(15-11-26)18-20-30-21-22-31-24-29(19-23-32(31)33(30)34)17-16-27-12-8-25(6-4-2)9-13-27/h8-15,19,21-24H,3-7,18,20H2,1-2H3
InChIKeyQUTDBMMSHKHJHC-UHFFFAOYSA-N
MW448.63 g/mol
LogP8.46
Rot. Bonds8

About 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene

2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene (PubChem CID 139877052) has the molecular formula C33H33F and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
PubChem CID139877052
Molecular FormulaC33H33F
Molecular Weight448.63 g/mol
Exact Mass448.26
IUPAC Name2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
SMILESCCCCc1ccc(CCc2ccc3cc(C#Cc4ccc(CCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C33H33F/c1-3-5-7-26-10-14-28(15-11-26)18-20-30-21-22-31-24-29(19-23-32(31)33(30)34)17-16-27-12-8-25(6-4-2)9-13-27/h8-15,19,21-24H,3-7,18,20H2,1-2H3
InChIKeyQUTDBMMSHKHJHC-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 58.46
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

1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196
6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139850694
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139850661
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139850766

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene (CID 139877052) is 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene is CCCCc1ccc(CCc2ccc3cc(C#Cc4ccc(CCC)cc4)ccc3c2F)cc1.
What is the InChIKey of 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?
The InChIKey is QUTDBMMSHKHJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F/c1-3-5-7-26-10-14-28(15-11-26)18-20-30-21-22-31-24-29(19-23-32(31)33(30)34)17-16-27-12-8-25(6-4-2)9-13-27/h8-15,19,21-24H,3-7,18,20H2,1-2H3.
What are the key properties of 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene?
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene has a molecular weight of 448.63 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139877052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).