4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one

C36H35N3O9 — CID 127047287

About 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one

4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one (PubChem CID 127047287) has the molecular formula C36H35N3O9 and a molecular weight of 653.69 g/mol. Its IUPAC name is 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one
• PubChem CID: 127047287
• Molecular Formula: C36H35N3O9
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.24
• IUPAC Name: 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one
• SMILES: COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1
• InChI: InChI=1S/C36H35N3O9/c1-42-32-18-24(10-13-27(40)14-11-25-19-33(43-2)36(45-4)34(20-25)44-3)12-15-30(32)47-23-26-22-39(38-37-26)16-7-17-46-31-21-35(41)48-29-9-6-5-8-28(29)31/h5-6,8-15,18-22H,7,16-17,23H2,1-4H3/b13-10+,14-11+
• InChIKey: YITASHZRJQWWGI-IFQMDVHZSA-N
• XLogP: 5.76
• TPSA: 133.37 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?

The IUPAC name of 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one (CID 127047287) is 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one.

What is the SMILES notation for 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?

The canonical SMILES for 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one is COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1.

What is the InChIKey of 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?

The InChIKey is YITASHZRJQWWGI-IFQMDVHZSA-N. The full InChI is InChI=1S/C36H35N3O9/c1-42-32-18-24(10-13-27(40)14-11-25-19-33(43-2)36(45-4)34(20-25)44-3)12-15-30(32)47-23-26-22-39(38-37-26)16-7-17-46-31-21-35(41)48-29-9-6-5-8-28(29)31/h5-6,8-15,18-22H,7,16-17,23H2,1-4H3/b13-10+,14-11+.

What are the key properties of 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?

4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one has a molecular weight of 653.69 g/mol, XLogP of 5.76, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one is sourced from PubChem (CID 127047287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).