1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

C22H26F2O — CID 22384663

IUPAC1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
SMILESCOc1cc(F)c2cc(C3CCC4CC(C)CCC4C3)c(F)cc2c1
InChIInChI=1S/C22H26F2O/c1-13-3-4-15-8-16(6-5-14(15)7-13)19-12-20-17(10-21(19)23)9-18(25-2)11-22(20)24/h9-16H,3-8H2,1-2H3
InChIKeyKGMKTOVEXZAZSE-UHFFFAOYSA-N
MW344.45 g/mol
LogP6.45
Rot. Bonds2

About 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22384663) has the molecular formula C22H26F2O and a molecular weight of 344.45 g/mol. Its IUPAC name is 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

Compound Name1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
PubChem CID22384663
Molecular FormulaC22H26F2O
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
SMILESCOc1cc(F)c2cc(C3CCC4CC(C)CCC4C3)c(F)cc2c1
InChIInChI=1S/C22H26F2O/c1-13-3-4-15-8-16(6-5-14(15)7-13)19-12-20-17(10-21(19)23)9-18(25-2)11-22(20)24/h9-16H,3-8H2,1-2H3
InChIKeyKGMKTOVEXZAZSE-UHFFFAOYSA-N
XLogP6.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,6-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 20807649
3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 70228628
1,2,8-trifluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383656
1,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649638
2-(4-ethenylcyclohexyl)-6-(2-fluoro-4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869567
7-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-methoxynaphthalene
CID 20807536
1,3-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-prop-2-enoxynaphthalene
CID 22385199
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-2-(trifluoromethoxy)naphthalene
CID 20808190
2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384938
6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 145389422
1,7-difluoro-2-methoxy-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384314
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384447

Frequently Asked Questions

What is the IUPAC name of 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
The IUPAC name of 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22384663) is 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.
What is the SMILES notation for 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
The canonical SMILES for 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is COc1cc(F)c2cc(C3CCC4CC(C)CCC4C3)c(F)cc2c1.
What is the InChIKey of 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
The InChIKey is KGMKTOVEXZAZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O/c1-13-3-4-15-8-16(6-5-14(15)7-13)19-12-20-17(10-21(19)23)9-18(25-2)11-22(20)24/h9-16H,3-8H2,1-2H3.
What are the key properties of 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?
1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 344.45 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22384663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).