3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran

C28H32F4O2 — CID 118583554

IUPAC3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran
SMILESCCCCCC1=CCC(c2cc3c(c(F)c2F)-c2c(cc(OCCCC)c(F)c2F)CC3)CO1
InChIInChI=1S/C28H32F4O2/c1-3-5-7-8-20-12-11-19(16-34-20)21-14-17-9-10-18-15-22(33-13-6-4-2)26(30)28(32)24(18)23(17)27(31)25(21)29/h12,14-15,19H,3-11,13,16H2,1-2H3
InChIKeyBODRIGAXZVRIRD-UHFFFAOYSA-N
MW476.55 g/mol
LogP8.16
Rot. Bonds9

About 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran

3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran (PubChem CID 118583554) has the molecular formula C28H32F4O2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran
PubChem CID118583554
Molecular FormulaC28H32F4O2
Molecular Weight476.55 g/mol
Exact Mass476.23
IUPAC Name3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran
SMILESCCCCCC1=CCC(c2cc3c(c(F)c2F)-c2c(cc(OCCCC)c(F)c2F)CC3)CO1
InChIInChI=1S/C28H32F4O2/c1-3-5-7-8-20-12-11-19(16-34-20)21-14-17-9-10-18-15-22(33-13-6-4-2)26(30)28(32)24(18)23(17)27(31)25(21)29/h12,14-15,19H,3-11,13,16H2,1-2H3
InChIKeyBODRIGAXZVRIRD-UHFFFAOYSA-N
XLogP8.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-difluoro-4-methylphenyl)-6-pentyl-3,4-dihydro-2H-pyran
CID 118583535
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
3-(4-ethoxy-3-fluorophenyl)-6-pentyl-3,4-dihydro-2H-pyran
CID 118583525
3-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-2,3-difluorophenyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583592
2-butoxy-3,4,5-trifluoro-6-propyl-9H-fluorene
CID 69416127
3-[4-[4-(4-ethylcyclohexyl)-3-fluorophenyl]phenyl]-6-pentyl-3,4-dihydro-2H-pyran
CID 118583725
3-(4-ethoxy-2,3-difluorophenyl)-6-propyl-3,4-dihydro-2H-pyran;5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxan-2-ol
CID 158430810
3-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583572
5-butyl-2-[difluoro-[(3,4,5,6-tetrafluoro-7-propoxy-9H-fluoren-2-yl)oxy]methyl]-3,4-dihydro-2H-pyran
CID 118359136
3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583660
3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran
CID 140909303
6-[2-(7-butoxy-1,8,9,9,10,10-hexafluorophenanthren-2-yl)ethyl]-3-pentyl-3,4-dihydro-2H-pyran
CID 118583518

Frequently Asked Questions

What is the IUPAC name of 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran?
The IUPAC name of 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran (CID 118583554) is 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran is CCCCCC1=CCC(c2cc3c(c(F)c2F)-c2c(cc(OCCCC)c(F)c2F)CC3)CO1.
What is the InChIKey of 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran?
The InChIKey is BODRIGAXZVRIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4O2/c1-3-5-7-8-20-12-11-19(16-34-20)21-14-17-9-10-18-15-22(33-13-6-4-2)26(30)28(32)24(18)23(17)27(31)25(21)29/h12,14-15,19H,3-11,13,16H2,1-2H3.
What are the key properties of 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran?
3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran has a molecular weight of 476.55 g/mol, XLogP of 8.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-butoxy-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)-6-pentyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118583554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).