(8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene

C21H28FI — CID 89170839

IUPAC(8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene
SMILESC=CCCC1C2=CCC(F)C3CCCC(=C23)C[C@@H]1C/C(I)=C\C
InChIInChI=1S/C21H28FI/c1-3-5-8-17-15(13-16(23)4-2)12-14-7-6-9-19-20(22)11-10-18(17)21(14)19/h3-4,10,15,17,19-20H,1,5-9,11-13H2,2H3/b16-4+/t15-,17?,19?,20?/m1/s1
InChIKeyCQBXQOAEDGLGNK-WUOABOHFSA-N
MW426.36 g/mol
LogP7.08
Rot. Bonds5

About (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene

(8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene (PubChem CID 89170839) has the molecular formula C21H28FI and a molecular weight of 426.36 g/mol. Its IUPAC name is (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene.

Molecular Properties

Compound Name(8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene
PubChem CID89170839
Molecular FormulaC21H28FI
Molecular Weight426.36 g/mol
Exact Mass426.12
IUPAC Name(8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene
SMILESC=CCCC1C2=CCC(F)C3CCCC(=C23)C[C@@H]1C/C(I)=C\C
InChIInChI=1S/C21H28FI/c1-3-5-8-17-15(13-16(23)4-2)12-14-7-6-9-19-20(22)11-10-18(17)21(14)19/h3-4,10,15,17,19-20H,1,5-9,11-13H2,2H3/b16-4+/t15-,17?,19?,20?/m1/s1
InChIKeyCQBXQOAEDGLGNK-WUOABOHFSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene?
The IUPAC name of (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene (CID 89170839) is (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene.
What is the SMILES notation for (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene?
The canonical SMILES for (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene is C=CCCC1C2=CCC(F)C3CCCC(=C23)C[C@@H]1C/C(I)=C\C.
What is the InChIKey of (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene?
The InChIKey is CQBXQOAEDGLGNK-WUOABOHFSA-N. The full InChI is InChI=1S/C21H28FI/c1-3-5-8-17-15(13-16(23)4-2)12-14-7-6-9-19-20(22)11-10-18(17)21(14)19/h3-4,10,15,17,19-20H,1,5-9,11-13H2,2H3/b16-4+/t15-,17?,19?,20?/m1/s1.
What are the key properties of (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene?
(8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene has a molecular weight of 426.36 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-7-but-3-enyl-4-fluoro-8-[(E)-2-iodobut-2-enyl]-2,3,3a,4,5,7,8,9-octahydro-1H-phenalene is sourced from PubChem (CID 89170839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).