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

C27H35FO2 — CID 22384621

IUPACethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate
SMILESCCCCC1CCC2CC(c3cc(F)c4cc(C(=O)OCC)ccc4c3)CCC2C1
InChIInChI=1S/C27H35FO2/c1-3-5-6-18-7-8-20-14-21(10-9-19(20)13-18)24-15-22-11-12-23(27(29)30-4-2)16-25(22)26(28)17-24/h11-12,15-21H,3-10,13-14H2,1-2H3
InChIKeyCMMVZHRRLPIWNS-UHFFFAOYSA-N
MW410.57 g/mol
LogP7.65
Rot. Bonds6

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

ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate (PubChem CID 22384621) has the molecular formula C27H35FO2 and a molecular weight of 410.57 g/mol. Its IUPAC name is ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate
PubChem CID22384621
Molecular FormulaC27H35FO2
Molecular Weight410.57 g/mol
Exact Mass410.26
IUPAC Nameethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate
SMILESCCCCC1CCC2CC(c3cc(F)c4cc(C(=O)OCC)ccc4c3)CCC2C1
InChIInChI=1S/C27H35FO2/c1-3-5-6-18-7-8-20-14-21(10-9-19(20)13-18)24-15-22-11-12-23(27(29)30-4-2)16-25(22)26(28)17-24/h11-12,15-21H,3-10,13-14H2,1-2H3
InChIKeyCMMVZHRRLPIWNS-UHFFFAOYSA-N
XLogP7.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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)-4-fluoronaphthalene-2-carboxylate
CID 22383012
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
1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-7-(trifluoromethoxy)naphthalene
CID 22383565
3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene
CID 20808274
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
1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649672
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate
CID 22385226
7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384302
3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene
CID 20807856
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate?
The IUPAC name of ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate (CID 22384621) is ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate is CCCCC1CCC2CC(c3cc(F)c4cc(C(=O)OCC)ccc4c3)CCC2C1.
What is the InChIKey of ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate?
The InChIKey is CMMVZHRRLPIWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO2/c1-3-5-6-18-7-8-20-14-21(10-9-19(20)13-18)24-15-22-11-12-23(27(29)30-4-2)16-25(22)26(28)17-24/h11-12,15-21H,3-10,13-14H2,1-2H3.
What are the key properties of ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate?
ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate has a molecular weight of 410.57 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate is sourced from PubChem (CID 22384621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).