2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene

C23H19F5O — CID 58840028

IUPAC2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC1CCc2c(ccc(C#Cc3cc(F)c(OC(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C23H19F5O/c1-2-3-4-14-6-10-18-17(11-14)9-8-16(21(18)26)7-5-15-12-19(24)22(20(25)13-15)29-23(27)28/h2,8-9,12-14,23H,1,3-4,6,10-11H2
InChIKeyUKXAMPXIMDUYKQ-UHFFFAOYSA-N
MW406.39 g/mol
LogP6.18
Rot. Bonds5

About 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene

2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 58840028) has the molecular formula C23H19F5O and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID58840028
Molecular FormulaC23H19F5O
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Name2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCC1CCc2c(ccc(C#Cc3cc(F)c(OC(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C23H19F5O/c1-2-3-4-14-6-10-18-17(11-14)9-8-16(21(18)26)7-5-15-12-19(24)22(20(25)13-15)29-23(27)28/h2,8-9,12-14,23H,1,3-4,6,10-11H2
InChIKeyUKXAMPXIMDUYKQ-UHFFFAOYSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 56.18
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-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 58840082
6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840169
2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868741
6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840135
2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 91291954
2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22044609
6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279798
5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
CID 58718952
2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045227
2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852235
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene (CID 58840028) is 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene is C=CCCC1CCc2c(ccc(C#Cc3cc(F)c(OC(F)F)c(F)c3)c2F)C1.
What is the InChIKey of 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is UKXAMPXIMDUYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5O/c1-2-3-4-14-6-10-18-17(11-14)9-8-16(21(18)26)7-5-15-12-19(24)22(20(25)13-15)29-23(27)28/h2,8-9,12-14,23H,1,3-4,6,10-11H2.
What are the key properties of 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene?
2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 406.39 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58840028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).