4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one

C36H29N3O6 — CID 127047816

About 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one

4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (PubChem CID 127047816) has the molecular formula C36H29N3O6 and a molecular weight of 599.64 g/mol. Its IUPAC name is 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
• PubChem CID: 127047816
• Molecular Formula: C36H29N3O6
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.21
• IUPAC Name: 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
• SMILES: COc1cc(/C=C/C(=O)/C=C/c2cccc3ccccc23)ccc1OCc1cn(CCOc2cc(=O)oc3ccccc23)nn1
• InChI: InChI=1S/C36H29N3O6/c1-42-35-21-25(13-16-29(40)17-15-27-9-6-8-26-7-2-3-10-30(26)27)14-18-33(35)44-24-28-23-39(38-37-28)19-20-43-34-22-36(41)45-32-12-5-4-11-31(32)34/h2-18,21-23H,19-20,24H2,1H3/b16-13+,17-15+
• InChIKey: RBOSXOUBHNIQND-NLEMEUKFSA-N
• XLogP: 6.50
• TPSA: 105.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

The IUPAC name of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (CID 127047816) is 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one.

What is the SMILES notation for 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

The canonical SMILES for 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is COc1cc(/C=C/C(=O)/C=C/c2cccc3ccccc23)ccc1OCc1cn(CCOc2cc(=O)oc3ccccc23)nn1.

What is the InChIKey of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

The InChIKey is RBOSXOUBHNIQND-NLEMEUKFSA-N. The full InChI is InChI=1S/C36H29N3O6/c1-42-35-21-25(13-16-29(40)17-15-27-9-6-8-26-7-2-3-10-30(26)27)14-18-33(35)44-24-28-23-39(38-37-28)19-20-43-34-22-36(41)45-32-12-5-4-11-31(32)34/h2-18,21-23H,19-20,24H2,1H3/b16-13+,17-15+.

What are the key properties of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one has a molecular weight of 599.64 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 127047816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).