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

C23H25F3O2 — CID 22384977

IUPACmethyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1c(F)cc2cc(C3CCC4CC(C)CCC4C3)cc(F)c2c1F
InChIInChI=1S/C23H25F3O2/c1-12-3-4-14-8-15(6-5-13(14)7-12)16-9-17-11-19(25)21(23(27)28-2)22(26)20(17)18(24)10-16/h9-15H,3-8H2,1-2H3
InChIKeyVADIIBAEHZAQQQ-UHFFFAOYSA-N
MW390.45 g/mol
LogP6.36
Rot. Bonds2

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

methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (PubChem CID 22384977) has the molecular formula C23H25F3O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
PubChem CID22384977
Molecular FormulaC23H25F3O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Namemethyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
SMILESCOC(=O)c1c(F)cc2cc(C3CCC4CC(C)CCC4C3)cc(F)c2c1F
InChIInChI=1S/C23H25F3O2/c1-12-3-4-14-8-15(6-5-13(14)7-12)16-9-17-11-19(25)21(23(27)28-2)22(26)20(17)18(24)10-16/h9-15H,3-8H2,1-2H3
InChIKeyVADIIBAEHZAQQQ-UHFFFAOYSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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-[(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
1,3,8-trifluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 141020470
6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid
CID 141020388
methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carboxylate
CID 20808823
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate
CID 22385226
6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene
CID 20808156
methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate
CID 20808745
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate
CID 20808817
2-[4-(3,5-difluorophenyl)-3,5-difluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382914
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
1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene
CID 139867617

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?
The IUPAC name of methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (CID 22384977) is methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is COC(=O)c1c(F)cc2cc(C3CCC4CC(C)CCC4C3)cc(F)c2c1F.
What is the InChIKey of methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?
The InChIKey is VADIIBAEHZAQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O2/c1-12-3-4-14-8-15(6-5-13(14)7-12)16-9-17-11-19(25)21(23(27)28-2)22(26)20(17)18(24)10-16/h9-15H,3-8H2,1-2H3.
What are the key properties of methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?
methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate has a molecular weight of 390.45 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 22384977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).