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

C26H33FO2 — CID 22383012

IUPACmethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate
SMILESCCCCC1CCC2CC(c3ccc4cc(C(=O)OC)cc(F)c4c3)CCC2C1
InChIInChI=1S/C26H33FO2/c1-3-4-5-17-6-7-19-13-20(9-8-18(19)12-17)21-10-11-22-14-23(26(28)29-2)16-25(27)24(22)15-21/h10-11,14-20H,3-9,12-13H2,1-2H3
InChIKeyNDEXTDSQENDALF-UHFFFAOYSA-N
MW396.55 g/mol
LogP7.26
Rot. Bonds5

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

methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate (PubChem CID 22383012) has the molecular formula C26H33FO2 and a molecular weight of 396.55 g/mol. Its IUPAC name is methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate
PubChem CID22383012
Molecular FormulaC26H33FO2
Molecular Weight396.55 g/mol
Exact Mass396.25
IUPAC Namemethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate
SMILESCCCCC1CCC2CC(c3ccc4cc(C(=O)OC)cc(F)c4c3)CCC2C1
InChIInChI=1S/C26H33FO2/c1-3-4-5-17-6-7-19-13-20(9-8-18(19)12-17)21-10-11-22-14-23(26(28)29-2)16-25(27)24(22)15-21/h10-11,14-20H,3-9,12-13H2,1-2H3
InChIKeyNDEXTDSQENDALF-UHFFFAOYSA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 57.26
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)-4-fluoronaphthalene-2-carboxylate with MolForge

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Related Compounds

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
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
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate
CID 22385226
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
ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate
CID 22384621
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate
CID 20808751
1-fluoro-7-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene
CID 22384956
1,2-difluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649722
methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate
CID 20808787
methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22383391
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)-4-fluoronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate (CID 22383012) is methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-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)-4-fluoronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate is CCCCC1CCC2CC(c3ccc4cc(C(=O)OC)cc(F)c4c3)CCC2C1.
What is the InChIKey of methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate?
The InChIKey is NDEXTDSQENDALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO2/c1-3-4-5-17-6-7-19-13-20(9-8-18(19)12-17)21-10-11-22-14-23(26(28)29-2)16-25(27)24(22)15-21/h10-11,14-20H,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)-4-fluoronaphthalene-2-carboxylate?
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate has a molecular weight of 396.55 g/mol, XLogP of 7.26, 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)-4-fluoronaphthalene-2-carboxylate is sourced from PubChem (CID 22383012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).