5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran

C26H26F4O — CID 122487590

IUPAC5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran
SMILESC=CCCc1cc2c(c(F)c1F)-c1c(cc(CCC3=CCC(C)OC3)c(F)c1F)CC2
InChIInChI=1S/C26H26F4O/c1-3-4-5-19-12-17-10-11-18-13-20(9-8-16-7-6-15(2)31-14-16)24(28)26(30)22(18)21(17)25(29)23(19)27/h3,7,12-13,15H,1,4-6,8-11,14H2,2H3
InChIKeyMHVWDUCXMGNFLB-UHFFFAOYSA-N
MW430.49 g/mol
LogP6.80
Rot. Bonds6

About 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran

5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran (PubChem CID 122487590) has the molecular formula C26H26F4O and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran
PubChem CID122487590
Molecular FormulaC26H26F4O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran
SMILESC=CCCc1cc2c(c(F)c1F)-c1c(cc(CCC3=CCC(C)OC3)c(F)c1F)CC2
InChIInChI=1S/C26H26F4O/c1-3-4-5-19-12-17-10-11-18-13-20(9-8-16-7-6-15(2)31-14-16)24(28)26(30)22(18)21(17)25(29)23(19)27/h3,7,12-13,15H,1,4-6,8-11,14H2,2H3
InChIKeyMHVWDUCXMGNFLB-UHFFFAOYSA-N
XLogP6.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-(3,4,5,6-tetrafluoro-7-propyl-9,10-dihydrophenanthren-2-yl)-3,4-dihydro-2H-pyran
CID 118586733
6-but-3-enyl-7,8-difluoro-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865907
6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7,8-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139866006
6-[2-(3,4-difluoro-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-7,8-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 130347361
3,4,5,6-tetrafluoro-7-pentyl-9,10-dihydrophenanthren-2-ol
CID 139776693
1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene
CID 143115011
2-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-propyl-3,6-dihydro-2H-pyran
CID 71120419
5-[2-(4-ethoxy-2,3-difluorophenyl)ethyl]-2-propyl-3,6-dihydro-2H-pyran
CID 122479941
1-[4-(4-but-3-enylcyclohex-3-en-1-yl)but-3-enyl]-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 77417239
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
(4R)-1-but-3-enyl-4-methylcyclobutene
CID 140872621
3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383792

Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran?
The IUPAC name of 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran (CID 122487590) is 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran?
The canonical SMILES for 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran is C=CCCc1cc2c(c(F)c1F)-c1c(cc(CCC3=CCC(C)OC3)c(F)c1F)CC2.
What is the InChIKey of 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran?
The InChIKey is MHVWDUCXMGNFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4O/c1-3-4-5-19-12-17-10-11-18-13-20(9-8-16-7-6-15(2)31-14-16)24(28)26(30)22(18)21(17)25(29)23(19)27/h3,7,12-13,15H,1,4-6,8-11,14H2,2H3.
What are the key properties of 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran?
5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran has a molecular weight of 430.49 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(7-but-3-enyl-3,4,5,6-tetrafluoro-9,10-dihydrophenanthren-2-yl)ethyl]-2-methyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 122487590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).