2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one

C48H44N4O6 — CID 71724582

About 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one

2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one (PubChem CID 71724582) has the molecular formula C48H44N4O6 and a molecular weight of 772.90 g/mol. Its IUPAC name is 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one.

Molecular Properties

• Compound Name: 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
• PubChem CID: 71724582
• Molecular Formula: C48H44N4O6
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.33
• IUPAC Name: 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
• SMILES: Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
• InChI: InChI=1S/C48H44N4O6/c1-34-14-23-46-42(29-34)44(54)31-48(58-46)37-15-19-39(20-16-37)55-27-8-7-11-38-33-52(50-49-38)25-24-51(32-35-9-3-2-4-10-35)26-28-56-40-21-17-36(18-22-40)47-30-43(53)41-12-5-6-13-45(41)57-47/h2-6,9-10,12-23,29-31,33H,7-8,11,24-28,32H2,1H3
• InChIKey: DCSFLKGBUGEIHI-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 112.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?

The IUPAC name of 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one (CID 71724582) is 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one.

What is the SMILES notation for 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?

The canonical SMILES for 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one is Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1.

What is the InChIKey of 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?

The InChIKey is DCSFLKGBUGEIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N4O6/c1-34-14-23-46-42(29-34)44(54)31-48(58-46)37-15-19-39(20-16-37)55-27-8-7-11-38-33-52(50-49-38)25-24-51(32-35-9-3-2-4-10-35)26-28-56-40-21-17-36(18-22-40)47-30-43(53)41-12-5-6-13-45(41)57-47/h2-6,9-10,12-23,29-31,33H,7-8,11,24-28,32H2,1H3.

What are the key properties of 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?

2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one has a molecular weight of 772.90 g/mol, XLogP of 9.12, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[1-[2-[benzyl-[2-[4-(4-oxochromen-2-yl)phenoxy]ethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one is sourced from PubChem (CID 71724582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).