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

C25H30F2O2 — CID 22384858

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

methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (PubChem CID 22384858) has the molecular formula C25H30F2O2 and a molecular weight of 400.51 g/mol. Its IUPAC name is methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
• PubChem CID: 22384858
• Molecular Formula: C25H30F2O2
• Molecular Weight: 400.51 g/mol
• Exact Mass: 400.22
• IUPAC Name: methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
• SMILES: CCCC1CCC2CC(c3cc4ccc(C(=O)OC)c(F)c4cc3F)CCC2C1
• InChI: InChI=1S/C25H30F2O2/c1-3-4-15-5-6-17-12-18(8-7-16(17)11-15)21-13-19-9-10-20(25(28)29-2)24(27)22(19)14-23(21)26/h9-10,13-18H,3-8,11-12H2,1-2H3
• InChIKey: XYMRVICWSLNMIS-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.51
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

The IUPAC name of 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) is methyl 1,7-difluoro-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 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

The canonical SMILES for methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is CCCC1CCC2CC(c3cc4ccc(C(=O)OC)c(F)c4cc3F)CCC2C1.

What is the InChIKey of methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

The InChIKey is XYMRVICWSLNMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O2/c1-3-4-15-5-6-17-12-18(8-7-16(17)11-15)21-13-19-9-10-20(25(28)29-2)24(27)22(19)14-23(21)26/h9-10,13-18H,3-8,11-12H2,1-2H3.

What are the key properties of methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate has a molecular weight of 400.51 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 22384858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).