1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene

C27H19F3O — CID 139857356

IUPAC1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene
SMILESCCCOc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C27H19F3O/c1-2-15-31-22-11-13-23(26(29)17-22)20-8-5-18(6-9-20)3-4-19-7-12-24-21(16-19)10-14-25(28)27(24)30/h5-14,16-17H,2,15H2,1H3
InChIKeyYDBHQYBSMBIVDE-UHFFFAOYSA-N
MW416.44 g/mol
LogP7.11
Rot. Bonds4

About 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene

1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139857356) has the molecular formula C27H19F3O and a molecular weight of 416.44 g/mol. Its IUPAC name is 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene
PubChem CID139857356
Molecular FormulaC27H19F3O
Molecular Weight416.44 g/mol
Exact Mass416.14
IUPAC Name1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene
SMILESCCCOc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1
InChIInChI=1S/C27H19F3O/c1-2-15-31-22-11-13-23(26(29)17-22)20-8-5-18(6-9-20)3-4-19-7-12-24-21(16-19)10-14-25(28)27(24)30/h5-14,16-17H,2,15H2,1H3
InChIKeyYDBHQYBSMBIVDE-UHFFFAOYSA-N
XLogP7.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 57.11
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

6-[2-[4-(4-butoxy-2,6-difluorophenyl)phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858779
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
6-[2-[4-(2,6-difluoro-4-propoxyphenyl)phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857392
2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
CID 134376480
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857142
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
6-[2-[4-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859072
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene (CID 139857356) is 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene is CCCOc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)c(F)c1.
What is the InChIKey of 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is YDBHQYBSMBIVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3O/c1-2-15-31-22-11-13-23(26(29)17-22)20-8-5-18(6-9-20)3-4-19-7-12-24-21(16-19)10-14-25(28)27(24)30/h5-14,16-17H,2,15H2,1H3.
What are the key properties of 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene?
1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 416.44 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).