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

C29H37F3O2 — CID 22383978

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

methyl 1,3,8-trifluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (PubChem CID 22383978) has the molecular formula C29H37F3O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is methyl 1,3,8-trifluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1,3,8-trifluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
• PubChem CID: 22383978
• Molecular Formula: C29H37F3O2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.27
• IUPAC Name: methyl 1,3,8-trifluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
• SMILES: CCCCCCCC1CCC2CC(c3cc(F)c4c(F)c(C(=O)OC)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C29H37F3O2/c1-3-4-5-6-7-8-18-9-10-20-14-21(12-11-19(20)13-18)22-15-23-17-25(31)27(29(33)34-2)28(32)26(23)24(30)16-22/h15-21H,3-14H2,1-2H3
• InChIKey: XJQJBUURVWJCRV-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,8-trifluoro-6-(6-heptyl-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-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (CID 22383978) is methyl 1,3,8-trifluoro-6-(6-heptyl-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-heptyl-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-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is CCCCCCCC1CCC2CC(c3cc(F)c4c(F)c(C(=O)OC)c(F)cc4c3)CCC2C1.

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

The InChIKey is XJQJBUURVWJCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3O2/c1-3-4-5-6-7-8-18-9-10-20-14-21(12-11-19(20)13-18)22-15-23-17-25(31)27(29(33)34-2)28(32)26(23)24(30)16-22/h15-21H,3-14H2,1-2H3.

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

methyl 1,3,8-trifluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 8.70, 8 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-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 22383978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).