N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C31H30N4O8 — CID 155561817

About N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 155561817) has the molecular formula C31H30N4O8 and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 155561817
• Molecular Formula: C31H30N4O8
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.21
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1ccc(CN(C(=O)Cn2cc(COc3cc(=O)oc4ccccc34)nn2)c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H30N4O8/c1-38-23-11-9-20(10-12-23)16-35(22-13-27(39-2)31(41-4)28(14-22)40-3)29(36)18-34-17-21(32-33-34)19-42-26-15-30(37)43-25-8-6-5-7-24(25)26/h5-15,17H,16,18-19H2,1-4H3
• InChIKey: GPMWPHGKKKSPIR-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 127.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 155561817) is N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc(CN(C(=O)Cn2cc(COc3cc(=O)oc4ccccc34)nn2)c2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is GPMWPHGKKKSPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O8/c1-38-23-11-9-20(10-12-23)16-35(22-13-27(39-2)31(41-4)28(14-22)40-3)29(36)18-34-17-21(32-33-34)19-42-26-15-30(37)43-25-8-6-5-7-24(25)26/h5-15,17H,16,18-19H2,1-4H3.

What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?

N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 586.60 g/mol, XLogP of 4.23, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 155561817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).