3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran

C27H26F6O — CID 118583560

IUPAC3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran
SMILESC/C=C/CCC1=CCC(c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CO1
InChIInChI=1S/C27H26F6O/c1-3-5-6-8-18-11-9-17(15-34-18)19-13-14-21-20-12-10-16(7-4-2)24(28)22(20)26(30,31)27(32,33)23(21)25(19)29/h3,5,10-14,17H,4,6-9,15H2,1-2H3/b5-3+
InChIKeyXKQNNVPMVLAGRS-HWKANZROSA-N
MW480.49 g/mol
LogP8.53
Rot. Bonds6

About 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran

3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran (PubChem CID 118583560) has the molecular formula C27H26F6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran
PubChem CID118583560
Molecular FormulaC27H26F6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran
SMILESC/C=C/CCC1=CCC(c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CO1
InChIInChI=1S/C27H26F6O/c1-3-5-6-8-18-11-9-17(15-34-18)19-13-14-21-20-12-10-16(7-4-2)24(28)22(20)26(30,31)27(32,33)23(21)25(19)29/h3,5,10-14,17H,4,6-9,15H2,1-2H3/b5-3+
InChIKeyXKQNNVPMVLAGRS-HWKANZROSA-N
XLogP8.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 58.53
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-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-5-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran
CID 118359142
3-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-2,3-difluorophenyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583592
3-(2,3-difluoro-4-methylphenyl)-6-pentyl-3,4-dihydro-2H-pyran
CID 118583535
6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran
CID 118583518
3-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-6-pentyl-3,4-dihydro-2H-pyran;3-[2-(7-ethoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-6-pentyl-3,4-dihydro-2H-pyran;3-(7-ethoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-propyl-3,4-dihydro-2H-pyran;3-[(7-ethoxy-3,4,5,6-tetrafluoro-9H-fluoren-2-yl)oxymethyl]-6-propyl-3,4-dihydro-2H-pyran;6-pentyl-3-(3,4,5,6-tetrafluoro-7-propyl-9,10-dihydrophenanthren-2-yl)-3,4-dihydro-2H-pyran;6-pentyl-3-(3,4,5,6-tetrafluoro-7-propyl-9H-fluoren-2-yl)-3,4-dihydro-2H-pyran
CID 158192420
6-ethenyl-3-[2-(1,8,9,9-tetrafluoro-7-propylfluoren-2-yl)ethyl]-3,4-dihydro-2H-pyran
CID 118583544
2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorophenyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88893963
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67735492
2-[4-[4-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894030
1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 77345546
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67737162
1-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluoro-4-pent-3-enylbenzene
CID 76631877

Frequently Asked Questions

What is the IUPAC name of 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran?
The IUPAC name of 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran (CID 118583560) is 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran.
What is the SMILES notation for 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran?
The canonical SMILES for 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran is C/C=C/CCC1=CCC(c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CO1.
What is the InChIKey of 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran?
The InChIKey is XKQNNVPMVLAGRS-HWKANZROSA-N. The full InChI is InChI=1S/C27H26F6O/c1-3-5-6-8-18-11-9-17(15-34-18)19-13-14-21-20-12-10-16(7-4-2)24(28)22(20)26(30,31)27(32,33)23(21)25(19)29/h3,5,10-14,17H,4,6-9,15H2,1-2H3/b5-3+.
What are the key properties of 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran?
3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran has a molecular weight of 480.49 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)-6-[(E)-pent-3-enyl]-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118583560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).