6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene

C44H32F8O — CID 134371409

IUPAC6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene
SMILESCCCCOc1ccc(C#Cc2cc(F)c(-c3cc(F)c4c(F)c(-c5cc(F)c(-c6cc(F)c(C)c(F)c6)c(F)c5)c(F)cc4c3)cc2CCC)cc1
InChIInChI=1S/C44H32F8O/c1-4-6-14-53-32-12-9-25(10-13-32)8-11-27-17-36(47)33(16-26(27)7-5-2)28-15-29-21-40(51)43(44(52)42(29)39(50)18-28)31-22-37(48)41(38(49)23-31)30-19-34(45)24(3)35(46)20-30/h9-10,12-13,15-23H,4-7,14H2,1-3H3
InChIKeyPCOHPQNLOCFAKW-UHFFFAOYSA-N
MW728.72 g/mol
LogP12.79
Rot. Bonds9

About 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene

6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene (PubChem CID 134371409) has the molecular formula C44H32F8O and a molecular weight of 728.72 g/mol. Its IUPAC name is 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene.

Molecular Properties

Compound Name6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene
PubChem CID134371409
Molecular FormulaC44H32F8O
Molecular Weight728.72 g/mol
Exact Mass728.23
IUPAC Name6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene
SMILESCCCCOc1ccc(C#Cc2cc(F)c(-c3cc(F)c4c(F)c(-c5cc(F)c(-c6cc(F)c(C)c(F)c6)c(F)c5)c(F)cc4c3)cc2CCC)cc1
InChIInChI=1S/C44H32F8O/c1-4-6-14-53-32-12-9-25(10-13-32)8-11-27-17-36(47)33(16-26(27)7-5-2)28-15-29-21-40(51)43(44(52)42(29)39(50)18-28)31-22-37(48)41(38(49)23-31)30-19-34(45)24(3)35(46)20-30/h9-10,12-13,15-23H,4-7,14H2,1-3H3
InChIKeyPCOHPQNLOCFAKW-UHFFFAOYSA-N
XLogP12.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.72
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene
CID 134371276
2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene
CID 134376169
[4-[2-[4-[6-(4-butoxyphenyl)-1,3,8-trifluoronaphthalen-2-yl]-2-fluoro-6-methylphenyl]ethynyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 134375919
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857935
6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858779
1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 67865387
6-(4-butyl-2,6-difluorophenyl)-1,2,3,8-tetrafluoronaphthalene
CID 139847349
1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene
CID 134371154
1,3,4-trifluoro-2,5-bis(4-octoxyphenyl)benzene
CID 54492229
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
[4-[4-[4-[2-[2-ethyl-6-fluoro-4-(1,3,8-trifluoro-6-methylnaphthalen-2-yl)phenyl]ethynyl]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 134376554

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene?
The IUPAC name of 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene (CID 134371409) is 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene.
What is the SMILES notation for 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene?
The canonical SMILES for 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene is CCCCOc1ccc(C#Cc2cc(F)c(-c3cc(F)c4c(F)c(-c5cc(F)c(-c6cc(F)c(C)c(F)c6)c(F)c5)c(F)cc4c3)cc2CCC)cc1.
What is the InChIKey of 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene?
The InChIKey is PCOHPQNLOCFAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32F8O/c1-4-6-14-53-32-12-9-25(10-13-32)8-11-27-17-36(47)33(16-26(27)7-5-2)28-15-29-21-40(51)43(44(52)42(29)39(50)18-28)31-22-37(48)41(38(49)23-31)30-19-34(45)24(3)35(46)20-30/h9-10,12-13,15-23H,4-7,14H2,1-3H3.
What are the key properties of 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene?
6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene has a molecular weight of 728.72 g/mol, XLogP of 12.79, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene is sourced from PubChem (CID 134371409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).