6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene

C29H21F5O — CID 139851505

IUPAC6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene
SMILESCCCCc1ccc(-c2ccc3c(F)c(C#Cc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H21F5O/c1-2-3-4-18-5-8-20(9-6-18)22-13-14-24-23(17-22)12-11-21(27(24)32)10-7-19-15-25(30)28(26(31)16-19)35-29(33)34/h5-6,8-9,11-17,29H,2-4H2,1H3
InChIKeyJITCBLOYZZWPEF-UHFFFAOYSA-N
MW480.48 g/mol
LogP8.27
Rot. Bonds6

About 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene

6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene (PubChem CID 139851505) has the molecular formula C29H21F5O and a molecular weight of 480.48 g/mol. Its IUPAC name is 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene
PubChem CID139851505
Molecular FormulaC29H21F5O
Molecular Weight480.48 g/mol
Exact Mass480.15
IUPAC Name6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene
SMILESCCCCc1ccc(-c2ccc3c(F)c(C#Cc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H21F5O/c1-2-3-4-18-5-8-20(9-6-18)22-13-14-24-23(17-22)12-11-21(27(24)32)10-7-19-15-25(30)28(26(31)16-19)35-29(33)34/h5-6,8-9,11-17,29H,2-4H2,1H3
InChIKeyJITCBLOYZZWPEF-UHFFFAOYSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-hexylnaphthalene
CID 139851437
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850385
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-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene
CID 139851165
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851535
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851608
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192

Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene?
The IUPAC name of 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene (CID 139851505) is 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene?
The canonical SMILES for 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene is CCCCc1ccc(-c2ccc3c(F)c(C#Cc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene?
The InChIKey is JITCBLOYZZWPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5O/c1-2-3-4-18-5-8-20(9-6-18)22-13-14-24-23(17-22)12-11-21(27(24)32)10-7-19-15-25(30)28(26(31)16-19)35-29(33)34/h5-6,8-9,11-17,29H,2-4H2,1H3.
What are the key properties of 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene?
6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene has a molecular weight of 480.48 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenyl)-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoronaphthalene is sourced from PubChem (CID 139851505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).