6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

C22H13F5O — CID 139854318

IUPAC6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESC/C=C/COc1ccc(C#Cc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1F
InChIInChI=1S/C22H13F5O/c1-2-3-10-28-18-9-7-14(19(24)22(18)27)6-4-13-5-8-16-15(11-13)12-17(23)21(26)20(16)25/h2-3,5,7-9,11-12H,10H2,1H3/b3-2+
InChIKeyBCZPWMNUBCIDCD-NSCUHMNNSA-N
MW388.34 g/mol
LogP5.89
Rot. Bonds3

About 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139854318) has the molecular formula C22H13F5O and a molecular weight of 388.34 g/mol. Its IUPAC name is 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139854318
Molecular FormulaC22H13F5O
Molecular Weight388.34 g/mol
Exact Mass388.09
IUPAC Name6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
SMILESC/C=C/COc1ccc(C#Cc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1F
InChIInChI=1S/C22H13F5O/c1-2-3-10-28-18-9-7-14(19(24)22(18)27)6-4-13-5-8-16-15(11-13)12-17(23)21(26)20(16)25/h2-3,5,7-9,11-12H,10H2,1H3/b3-2+
InChIKeyBCZPWMNUBCIDCD-NSCUHMNNSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857682
6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene
CID 139847029
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858896
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
6-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2,3-difluoronaphthalene
CID 139854060
2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859178
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859616
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139854318) is 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is C/C=C/COc1ccc(C#Cc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1F.
What is the InChIKey of 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is BCZPWMNUBCIDCD-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H13F5O/c1-2-3-10-28-18-9-7-14(19(24)22(18)27)6-4-13-5-8-16-15(11-13)12-17(23)21(26)20(16)25/h2-3,5,7-9,11-12H,10H2,1H3/b3-2+.
What are the key properties of 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 388.34 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139854318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).