2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

C27H34F2 — CID 22383010

IUPAC2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
SMILESC=CCCc1ccc2cc(C3CCC4CC(CCC)CCC4C3)c(F)cc2c1F
InChIInChI=1S/C27H34F2/c1-3-5-7-19-10-12-23-16-24(26(28)17-25(23)27(19)29)22-13-11-20-14-18(6-4-2)8-9-21(20)15-22/h3,10,12,16-18,20-22H,1,4-9,11,13-15H2,2H3
InChIKeyOJVFGSTYODUPME-UHFFFAOYSA-N
MW396.57 g/mol
LogP8.34
Rot. Bonds6

About 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22383010) has the molecular formula C27H34F2 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

Compound Name2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
PubChem CID22383010
Molecular FormulaC27H34F2
Molecular Weight396.57 g/mol
Exact Mass396.26
IUPAC Name2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
SMILESC=CCCc1ccc2cc(C3CCC4CC(CCC)CCC4C3)c(F)cc2c1F
InChIInChI=1S/C27H34F2/c1-3-5-7-19-10-12-23-16-24(26(28)17-25(23)27(19)29)22-13-11-20-14-18(6-4-2)8-9-21(20)15-22/h3,10,12,16-18,20-22H,1,4-9,11,13-15H2,2H3
InChIKeyOJVFGSTYODUPME-UHFFFAOYSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1,2,8-trifluoronaphthalene
CID 20807500
6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-2-prop-2-enoxynaphthalene
CID 20807658
1,7-difluoro-2-methoxy-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384314
6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene
CID 20807793
1,2,8-trifluoro-7-[(E)-pent-3-enyl]-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383605
methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22384858
6-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene
CID 20807796
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869023
1,7-difluoro-6-[(E)-pent-3-enyl]-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22385078
2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866782
2-but-3-enyl-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluoronaphthalene
CID 22384888
2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene
CID 20807690

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
The IUPAC name of 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22383010) is 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.
What is the SMILES notation for 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
The canonical SMILES for 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is C=CCCc1ccc2cc(C3CCC4CC(CCC)CCC4C3)c(F)cc2c1F.
What is the InChIKey of 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
The InChIKey is OJVFGSTYODUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2/c1-3-5-7-19-10-12-23-16-24(26(28)17-25(23)27(19)29)22-13-11-20-14-18(6-4-2)8-9-21(20)15-22/h3,10,12,16-18,20-22H,1,4-9,11,13-15H2,2H3.
What are the key properties of 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 396.57 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22383010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).