2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene

C29H24F8O — CID 88552789

IUPAC2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
SMILESC=CCCc1ccc(C(C)(F)Oc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)cc1F
InChIInChI=1S/C29H24F8O/c1-4-6-8-16-9-11-18(15-21(16)30)27(3,33)38-22-14-13-20-19-12-10-17(7-5-2)25(31)23(19)28(34,35)29(36,37)24(20)26(22)32/h4,9-15H,1,5-8H2,2-3H3
InChIKeySJRKBZMZWPNISP-UHFFFAOYSA-N
MW540.49 g/mol
LogP9.26
Rot. Bonds8

About 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene

2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene (PubChem CID 88552789) has the molecular formula C29H24F8O and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene.

Molecular Properties

Compound Name2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
PubChem CID88552789
Molecular FormulaC29H24F8O
Molecular Weight540.49 g/mol
Exact Mass540.17
IUPAC Name2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
SMILESC=CCCc1ccc(C(C)(F)Oc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)cc1F
InChIInChI=1S/C29H24F8O/c1-4-6-8-16-9-11-18(15-21(16)30)27(3,33)38-22-14-13-20-19-12-10-17(7-5-2)25(31)23(19)28(34,35)29(36,37)24(20)26(22)32/h4,9-15H,1,5-8H2,2-3H3
InChIKeySJRKBZMZWPNISP-UHFFFAOYSA-N
XLogP9.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552650
2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552678
2-[difluoro-(4-propylphenyl)methoxy]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552783
2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593931
1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
CID 88552688
1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene
CID 88552672
2-[(2,3-difluoro-4-pentylphenyl)methoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552760
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]-difluoromethoxy]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 118603340
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
2-but-3-enyl-1-ethoxy-4-(trifluoromethyl)benzene
CID 83921215
1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
CID 88552676
1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
CID 121476229

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
The IUPAC name of 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene (CID 88552789) is 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene.
What is the SMILES notation for 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
The canonical SMILES for 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene is C=CCCc1ccc(C(C)(F)Oc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)cc1F.
What is the InChIKey of 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
The InChIKey is SJRKBZMZWPNISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F8O/c1-4-6-8-16-9-11-18(15-21(16)30)27(3,33)38-22-14-13-20-19-12-10-17(7-5-2)25(31)23(19)28(34,35)29(36,37)24(20)26(22)32/h4,9-15H,1,5-8H2,2-3H3.
What are the key properties of 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene has a molecular weight of 540.49 g/mol, XLogP of 9.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene is sourced from PubChem (CID 88552789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).