5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine

C22H26ClN3O5 — CID 142932062

About 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine

5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine (PubChem CID 142932062) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine.

Molecular Properties

• Compound Name: 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine
• PubChem CID: 142932062
• Molecular Formula: C22H26ClN3O5
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.16
• IUPAC Name: 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine
• SMILES: CN(CCO)Cc1ccc(-c2c(C=O)noc2-c2cc(Cl)c(O)cc2O)cc1.CNC
• InChI: InChI=1S/C20H19ClN2O5.C2H7N/c1-23(6-7-24)10-12-2-4-13(5-3-12)19-16(11-25)22-28-20(19)14-8-15(21)18(27)9-17(14)26;1-3-2/h2-5,8-9,11,24,26-27H,6-7,10H2,1H3;3H,1-2H3
• InChIKey: PMQRWYLRQLDDSF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine?

The IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine (CID 142932062) is 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine.

What is the SMILES notation for 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine?

The canonical SMILES for 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine is CN(CCO)Cc1ccc(-c2c(C=O)noc2-c2cc(Cl)c(O)cc2O)cc1.CNC.

What is the InChIKey of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine?

The InChIKey is PMQRWYLRQLDDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5.C2H7N/c1-23(6-7-24)10-12-2-4-13(5-3-12)19-16(11-25)22-28-20(19)14-8-15(21)18(27)9-17(14)26;1-3-2/h2-5,8-9,11,24,26-27H,6-7,10H2,1H3;3H,1-2H3.

What are the key properties of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine?

5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine has a molecular weight of 447.92 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1,2-oxazole-3-carbaldehyde;N-methylmethanamine is sourced from PubChem (CID 142932062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).