2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol

C29H34N2O8 — CID 145061164

About 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol

2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol (PubChem CID 145061164) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol.

Molecular Properties

• Compound Name: 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol
• PubChem CID: 145061164
• Molecular Formula: C29H34N2O8
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.23
• IUPAC Name: 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol
• SMILES: CC(C)N(C)C(O)(O)c1ccccc1OCc1cc(CC=O)no1.CO.O=Cc1ccc(-c2ccco2)cc1
• InChI: InChI=1S/C17H22N2O5.C11H8O2.CH4O/c1-12(2)19(3)17(21,22)15-6-4-5-7-16(15)23-11-14-10-13(8-9-20)18-24-14;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11;1-2/h4-7,9-10,12,21-22H,8,11H2,1-3H3;1-8H;2H,1H3
• InChIKey: UQCCSTKXPZEIFW-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 146.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol?

The IUPAC name of 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol (CID 145061164) is 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol.

What is the SMILES notation for 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol?

The canonical SMILES for 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol is CC(C)N(C)C(O)(O)c1ccccc1OCc1cc(CC=O)no1.CO.O=Cc1ccc(-c2ccco2)cc1.

What is the InChIKey of 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol?

The InChIKey is UQCCSTKXPZEIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5.C11H8O2.CH4O/c1-12(2)19(3)17(21,22)15-6-4-5-7-16(15)23-11-14-10-13(8-9-20)18-24-14;12-8-9-3-5-10(6-4-9)11-2-1-7-13-11;1-2/h4-7,9-10,12,21-22H,8,11H2,1-3H3;1-8H;2H,1H3.

What are the key properties of 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol?

2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol has a molecular weight of 538.60 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[dihydroxy-[methyl(propan-2-yl)amino]methyl]phenoxy]methyl]-1,2-oxazol-3-yl]acetaldehyde;4-(furan-2-yl)benzaldehyde;methanol is sourced from PubChem (CID 145061164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).