3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one

C46H61N3O2 — CID 20534311

About 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one

3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one (PubChem CID 20534311) has the molecular formula C46H61N3O2 and a molecular weight of 688.01 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one
• PubChem CID: 20534311
• Molecular Formula: C46H61N3O2
• Molecular Weight: 688.01 g/mol
• Exact Mass: 687.48
• IUPAC Name: 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one
• SMILES: CCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)C2(c3ccc(N(CC)CC)cc3C)OC(=O)c3ccncc32)cc1
• InChI: InChI=1S/C46H61N3O2/c1-6-10-12-14-16-18-20-37-22-26-39(27-23-37)49(40-28-24-38(25-29-40)21-19-17-15-13-11-7-2)46(44-35-47-33-32-42(44)45(50)51-46)43-31-30-41(34-36(43)5)48(8-3)9-4/h22-35H,6-21H2,1-5H3
• InChIKey: DWCUBJMLIDHAAO-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.01
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one?

The IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one (CID 20534311) is 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one.

What is the SMILES notation for 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one?

The canonical SMILES for 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one is CCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)C2(c3ccc(N(CC)CC)cc3C)OC(=O)c3ccncc32)cc1.

What is the InChIKey of 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one?

The InChIKey is DWCUBJMLIDHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N3O2/c1-6-10-12-14-16-18-20-37-22-26-39(27-23-37)49(40-28-24-38(25-29-40)21-19-17-15-13-11-7-2)46(44-35-47-33-32-42(44)45(50)51-46)43-31-30-41(34-36(43)5)48(8-3)9-4/h22-35H,6-21H2,1-5H3.

What are the key properties of 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one?

3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one has a molecular weight of 688.01 g/mol, XLogP of 12.25, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(diethylamino)-2-methylphenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)furo[3,4-c]pyridin-1-one is sourced from PubChem (CID 20534311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).