2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene

C30H23F3O — CID 139857123

IUPAC2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESC/C=C/COc1ccccc1C(CF)c1ccc(C#Cc2ccc3cc(F)ccc3c2)c(F)c1
InChIInChI=1S/C30H23F3O/c1-2-3-16-34-30-7-5-4-6-27(30)28(20-31)25-13-12-22(29(33)19-25)10-8-21-9-11-24-18-26(32)15-14-23(24)17-21/h2-7,9,11-15,17-19,28H,16,20H2,1H3/b3-2+
InChIKeyQWRXXRSSQJJASB-NSCUHMNNSA-N
MW456.51 g/mol
LogP7.57
Rot. Bonds6

About 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene

2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139857123) has the molecular formula C30H23F3O and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139857123
Molecular FormulaC30H23F3O
Molecular Weight456.51 g/mol
Exact Mass456.17
IUPAC Name2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESC/C=C/COc1ccccc1C(CF)c1ccc(C#Cc2ccc3cc(F)ccc3c2)c(F)c1
InChIInChI=1S/C30H23F3O/c1-2-3-16-34-30-7-5-4-6-27(30)28(20-31)25-13-12-22(29(33)19-25)10-8-21-9-11-24-18-26(32)15-14-23(24)17-21/h2-7,9,11-15,17-19,28H,16,20H2,1H3/b3-2+
InChIKeyQWRXXRSSQJJASB-NSCUHMNNSA-N
XLogP7.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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
2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859178
2-fluoro-6-[2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857630
2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857042
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139854318
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859176
1-[2-[(E)-but-2-enoxy]phenyl]ethanol
CID 43504052
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine
CID 139856971

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene (CID 139857123) is 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene is C/C=C/COc1ccccc1C(CF)c1ccc(C#Cc2ccc3cc(F)ccc3c2)c(F)c1.
What is the InChIKey of 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is QWRXXRSSQJJASB-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H23F3O/c1-2-3-16-34-30-7-5-4-6-27(30)28(20-31)25-13-12-22(29(33)19-25)10-8-21-9-11-24-18-26(32)15-14-23(24)17-21/h2-7,9,11-15,17-19,28H,16,20H2,1H3/b3-2+.
What are the key properties of 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 456.51 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139857123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).