3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide

C28H30N4O8 — CID 127253936

About 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide

3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide (PubChem CID 127253936) has the molecular formula C28H30N4O8 and a molecular weight of 550.57 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide
• PubChem CID: 127253936
• Molecular Formula: C28H30N4O8
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.21
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide
• SMILES: COCc1nc(C(NC(=O)CC(c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccc(OC)cc2)n[nH]1
• InChI: InChI=1S/C28H30N4O8/c1-15-11-21(34)26(36)27(40-15)19(17-7-10-20(33)22(12-17)39-4)13-24(35)30-25(16-5-8-18(38-3)9-6-16)28-29-23(14-37-2)31-32-28/h5-12,19,25,33,36H,13-14H2,1-4H3,(H,30,35)(H,29,31,32)
• InChIKey: MBQGXLQEBSEXBU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 169.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide?

The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide (CID 127253936) is 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide is COCc1nc(C(NC(=O)CC(c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)c2ccc(OC)cc2)n[nH]1.

What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide?

The InChIKey is MBQGXLQEBSEXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O8/c1-15-11-21(34)26(36)27(40-15)19(17-7-10-20(33)22(12-17)39-4)13-24(35)30-25(16-5-8-18(38-3)9-6-16)28-29-23(14-37-2)31-32-28/h5-12,19,25,33,36H,13-14H2,1-4H3,(H,30,35)(H,29,31,32).

What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide?

3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide has a molecular weight of 550.57 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 127253936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).