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

C27H35FO2 — CID 22384323

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

methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (PubChem CID 22384323) has the molecular formula C27H35FO2 and a molecular weight of 410.57 g/mol. Its IUPAC name is methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
• PubChem CID: 22384323
• Molecular Formula: C27H35FO2
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.26
• IUPAC Name: methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
• SMILES: CCCCCC1CCC2CC(c3ccc4cc(C(=O)OC)cc(F)c4c3)CCC2C1
• InChI: InChI=1S/C27H35FO2/c1-3-4-5-6-18-7-8-20-14-21(10-9-19(20)13-18)22-11-12-23-15-24(27(29)30-2)17-26(28)25(23)16-22/h11-12,15-21H,3-10,13-14H2,1-2H3
• InChIKey: RZEKHFBBWFRTFT-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.57
LogP ≤ 5	7.65
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 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

The IUPAC name of methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate (CID 22384323) is methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate.

What is the SMILES notation for methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate?

The canonical SMILES for methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is CCCCCC1CCC2CC(c3ccc4cc(C(=O)OC)cc(F)c4c3)CCC2C1.

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

The InChIKey is RZEKHFBBWFRTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO2/c1-3-4-5-6-18-7-8-20-14-21(10-9-19(20)13-18)22-11-12-23-15-24(27(29)30-2)17-26(28)25(23)16-22/h11-12,15-21H,3-10,13-14H2,1-2H3.

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

methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-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 methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 22384323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).