6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one

C43H41N3O8 — CID 71724557

About 6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one

6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one (PubChem CID 71724557) has the molecular formula C43H41N3O8 and a molecular weight of 727.81 g/mol. Its IUPAC name is 6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one.

Molecular Properties

• Compound Name: 6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one
• PubChem CID: 71724557
• Molecular Formula: C43H41N3O8
• Molecular Weight: 727.81 g/mol
• Exact Mass: 727.29
• IUPAC Name: 6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one
• SMILES: Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)cc3)cc(=O)c2c1
• InChI: InChI=1S/C43H41N3O8/c1-30-9-18-41-37(26-30)39(48)28-43(54-41)32-10-14-34(15-11-32)51-20-5-4-6-33-29-46(45-44-33)19-21-49-22-23-50-24-25-52-35-16-12-31(13-17-35)42-27-38(47)36-7-2-3-8-40(36)53-42/h2-3,7-18,26-29H,4-6,19-25H2,1H3
• InChIKey: XFCMOEQYJNGRAG-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 128.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.81
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one (CID 71724557) is 6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one.

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

The canonical SMILES for 6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one is Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)cc3)cc(=O)c2c1.

What is the InChIKey of 6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one?

The InChIKey is XFCMOEQYJNGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N3O8/c1-30-9-18-41-37(26-30)39(48)28-43(54-41)32-10-14-34(15-11-32)51-20-5-4-6-33-29-46(45-44-33)19-21-49-22-23-50-24-25-52-35-16-12-31(13-17-35)42-27-38(47)36-7-2-3-8-40(36)53-42/h2-3,7-18,26-29H,4-6,19-25H2,1H3.

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

6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one has a molecular weight of 727.81 g/mol, XLogP of 7.65, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[4-[4-[1-[2-[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butoxy]phenyl]chromen-4-one is sourced from PubChem (CID 71724557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).