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

C35H33N3O9 — CID 127045891

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

4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (PubChem CID 127045891) has the molecular formula C35H33N3O9 and a molecular weight of 639.66 g/mol. Its IUPAC name is 4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
• PubChem CID: 127045891
• Molecular Formula: C35H33N3O9
• Molecular Weight: 639.66 g/mol
• Exact Mass: 639.22
• IUPAC Name: 4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
• SMILES: COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCc1cn(CCOc2cc(=O)oc3ccccc23)nn1
• InChI: InChI=1S/C35H33N3O9/c1-41-31-17-23(9-12-26(39)13-10-24-18-32(42-2)35(44-4)33(19-24)43-3)11-14-29(31)46-22-25-21-38(37-36-25)15-16-45-30-20-34(40)47-28-8-6-5-7-27(28)30/h5-14,17-21H,15-16,22H2,1-4H3/b12-9+,13-10+
• InChIKey: IVKKWVXMLWHWOJ-JOWSBRCASA-N
• XLogP: 5.37
• TPSA: 133.37 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

The IUPAC name of 4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one (CID 127045891) is 4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-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)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one?

The canonical SMILES for 4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCc1cn(CCOc2cc(=O)oc3ccccc23)nn1.

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

The InChIKey is IVKKWVXMLWHWOJ-JOWSBRCASA-N. The full InChI is InChI=1S/C35H33N3O9/c1-41-31-17-23(9-12-26(39)13-10-24-18-32(42-2)35(44-4)33(19-24)43-3)11-14-29(31)46-22-25-21-38(37-36-25)15-16-45-30-20-34(40)47-28-8-6-5-7-27(28)30/h5-14,17-21H,15-16,22H2,1-4H3/b12-9+,13-10+.

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

4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one has a molecular weight of 639.66 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 127045891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).