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

C25H29F3O2 — CID 22382938

IUPACmethyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
SMILESCCCC1CCC2CC(c3ccc4cc(C(=O)OC)c(F)c(F)c4c3F)CCC2C1
InChIInChI=1S/C25H29F3O2/c1-3-4-14-5-6-16-12-17(8-7-15(16)11-14)19-10-9-18-13-20(25(29)30-2)23(27)24(28)21(18)22(19)26/h9-10,13-17H,3-8,11-12H2,1-2H3
InChIKeyZYQIWJCXNAWFNK-UHFFFAOYSA-N
MW418.50 g/mol
LogP7.14
Rot. Bonds4

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

methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (PubChem CID 22382938) has the molecular formula C25H29F3O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
PubChem CID22382938
Molecular FormulaC25H29F3O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Namemethyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
SMILESCCCC1CCC2CC(c3ccc4cc(C(=O)OC)c(F)c(F)c4c3F)CCC2C1
InChIInChI=1S/C25H29F3O2/c1-3-4-14-5-6-16-12-17(8-7-15(16)11-14)19-10-9-18-13-20(25(29)30-2)23(27)24(28)21(18)22(19)26/h9-10,13-17H,3-8,11-12H2,1-2H3
InChIKeyZYQIWJCXNAWFNK-UHFFFAOYSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3,4,5-trifluoro-6-(6-propyl-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 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-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,7,8-trifluoronaphthalene-2-carboxylate
CID 22383666
methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate
CID 20808734
methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22384858
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
methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate
CID 20808783
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
7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene
CID 20807468
methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate
CID 20808811
7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 70228369
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

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?
The IUPAC name of methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (CID 22382938) is methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is CCCC1CCC2CC(c3ccc4cc(C(=O)OC)c(F)c(F)c4c3F)CCC2C1.
What is the InChIKey of methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?
The InChIKey is ZYQIWJCXNAWFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O2/c1-3-4-14-5-6-16-12-17(8-7-15(16)11-14)19-10-9-18-13-20(25(29)30-2)23(27)24(28)21(18)22(19)26/h9-10,13-17H,3-8,11-12H2,1-2H3.
What are the key properties of methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?
methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 22382938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).