methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate

C26H32F2O2 — CID 22385226

IUPACmethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate
SMILESCCCCC1CCC2CC(c3ccc4c(F)c(C(=O)OC)c(F)cc4c3)CCC2C1
InChIInChI=1S/C26H32F2O2/c1-3-4-5-16-6-7-18-13-19(9-8-17(18)12-16)20-10-11-22-21(14-20)15-23(27)24(25(22)28)26(29)30-2/h10-11,14-19H,3-9,12-13H2,1-2H3
InChIKeyBNYIPVPBNQFRKK-UHFFFAOYSA-N
MW414.54 g/mol
LogP7.39
Rot. Bonds5

About methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate

methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate (PubChem CID 22385226) has the molecular formula C26H32F2O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate
PubChem CID22385226
Molecular FormulaC26H32F2O2
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namemethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate
SMILESCCCCC1CCC2CC(c3ccc4c(F)c(C(=O)OC)c(F)cc4c3)CCC2C1
InChIInChI=1S/C26H32F2O2/c1-3-4-5-16-6-7-18-13-19(9-8-17(18)12-16)20-10-11-22-21(14-20)15-23(27)24(25(22)28)26(29)30-2/h10-11,14-19H,3-9,12-13H2,1-2H3
InChIKeyBNYIPVPBNQFRKK-UHFFFAOYSA-N
XLogP7.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate with MolForge

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Related Compounds

1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 141020454
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate
CID 22383012
1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383601
methyl 1,3,8-trifluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22383978
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethoxy)naphthalene
CID 22383597
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 22383155
methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22384323
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-fluoronaphthalene-2-carboxylate
CID 20808828
2-chloro-1,3-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384149
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4-difluoronaphthalene-2-carboxylate
CID 20808758
1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene
CID 22384538
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoronaphthalene
CID 20808175

Frequently Asked Questions

What is the IUPAC name of methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate (CID 22385226) is methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate is CCCCC1CCC2CC(c3ccc4c(F)c(C(=O)OC)c(F)cc4c3)CCC2C1.
What is the InChIKey of methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate?
The InChIKey is BNYIPVPBNQFRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O2/c1-3-4-5-16-6-7-18-13-19(9-8-17(18)12-16)20-10-11-22-21(14-20)15-23(27)24(25(22)28)26(29)30-2/h10-11,14-19H,3-9,12-13H2,1-2H3.
What are the key properties of methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate?
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate has a molecular weight of 414.54 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate is sourced from PubChem (CID 22385226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).