bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate

C46H42F6N2O8 — CID 91352273

About bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate

bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate (PubChem CID 91352273) has the molecular formula C46H42F6N2O8 and a molecular weight of 864.84 g/mol. Its IUPAC name is bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate.

Molecular Properties

• Compound Name: bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
• PubChem CID: 91352273
• Molecular Formula: C46H42F6N2O8
• Molecular Weight: 864.84 g/mol
• Exact Mass: 864.28
• IUPAC Name: bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
• SMILES: COc1ccc2cc(CC(CC(N)OC(=O)C(=O)OC(N)CC(Cc3ccc4cc(OC)ccc4c3)Oc3ccc(C(F)(F)F)cc3)Oc3ccc(C(F)(F)F)cc3)ccc2c1
• InChI: InChI=1S/C46H42F6N2O8/c1-57-37-13-7-29-19-27(3-5-31(29)23-37)21-39(59-35-15-9-33(10-16-35)45(47,48)49)25-41(53)61-43(55)44(56)62-42(54)26-40(60-36-17-11-34(12-18-36)46(50,51)52)22-28-4-6-32-24-38(58-2)14-8-30(32)20-28/h3-20,23-24,39-42H,21-22,25-26,53-54H2,1-2H3
• InChIKey: CUVRPBSJYUZBJD-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 141.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.84
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?

The IUPAC name of bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate (CID 91352273) is bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate.

What is the SMILES notation for bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?

The canonical SMILES for bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate is COc1ccc2cc(CC(CC(N)OC(=O)C(=O)OC(N)CC(Cc3ccc4cc(OC)ccc4c3)Oc3ccc(C(F)(F)F)cc3)Oc3ccc(C(F)(F)F)cc3)ccc2c1.

What is the InChIKey of bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?

The InChIKey is CUVRPBSJYUZBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F6N2O8/c1-57-37-13-7-29-19-27(3-5-31(29)23-37)21-39(59-35-15-9-33(10-16-35)45(47,48)49)25-41(53)61-43(55)44(56)62-42(54)26-40(60-36-17-11-34(12-18-36)46(50,51)52)22-28-4-6-32-24-38(58-2)14-8-30(32)20-28/h3-20,23-24,39-42H,21-22,25-26,53-54H2,1-2H3.

What are the key properties of bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?

bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate has a molecular weight of 864.84 g/mol, XLogP of 9.16, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-amino-4-(6-methoxynaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate is sourced from PubChem (CID 91352273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).