6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene

C26H34F2O — CID 22383813

IUPAC6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/COc1ccc2c(c1)CCC(C1CCC3CC(C=C(F)F)CCC3C1)C2
InChIInChI=1S/C26H34F2O/c1-2-3-12-29-25-11-10-23-16-22(8-9-24(23)17-25)21-7-6-19-13-18(14-26(27)28)4-5-20(19)15-21/h2-3,10-11,14,17-22H,4-9,12-13,15-16H2,1H3/b3-2+
InChIKeyMTXFOKUJMDUBLJ-NSCUHMNNSA-N
MW400.55 g/mol
LogP7.36
Rot. Bonds5

About 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene

6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 22383813) has the molecular formula C26H34F2O and a molecular weight of 400.55 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
PubChem CID22383813
Molecular FormulaC26H34F2O
Molecular Weight400.55 g/mol
Exact Mass400.26
IUPAC Name6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/COc1ccc2c(c1)CCC(C1CCC3CC(C=C(F)F)CCC3C1)C2
InChIInChI=1S/C26H34F2O/c1-2-3-12-29-25-11-10-23-16-22(8-9-24(23)17-25)21-7-6-19-13-18(14-26(27)28)4-5-20(19)15-21/h2-3,10-11,14,17-22H,4-9,12-13,15-16H2,1H3/b3-2+
InChIKeyMTXFOKUJMDUBLJ-NSCUHMNNSA-N
XLogP7.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene (CID 22383813) is 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene is C/C=C/COc1ccc2c(c1)CCC(C1CCC3CC(C=C(F)F)CCC3C1)C2.
What is the InChIKey of 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is MTXFOKUJMDUBLJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H34F2O/c1-2-3-12-29-25-11-10-23-16-22(8-9-24(23)17-25)21-7-6-19-13-18(14-26(27)28)4-5-20(19)15-21/h2-3,10-11,14,17-22H,4-9,12-13,15-16H2,1H3/b3-2+.
What are the key properties of 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene?
6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 400.55 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 22383813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).