4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide

C27H36ClN3O6 — CID 143777990

About 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide

4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide (PubChem CID 143777990) has the molecular formula C27H36ClN3O6 and a molecular weight of 534.05 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide.

Molecular Properties

• Compound Name: 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide
• PubChem CID: 143777990
• Molecular Formula: C27H36ClN3O6
• Molecular Weight: 534.05 g/mol
• Exact Mass: 533.23
• IUPAC Name: 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide
• SMILES: CNO.COc1ccc(-c2c(C)noc2-c2cc(Cl)ccc2O)cc1.O=CCCCCCCCNC=O
• InChI: InChI=1S/C17H14ClNO3.C9H17NO2.CH5NO/c1-10-16(11-3-6-13(21-2)7-4-11)17(22-19-10)14-9-12(18)5-8-15(14)20;11-8-6-4-2-1-3-5-7-10-9-12;1-2-3/h3-9,20H,1-2H3;8-9H,1-7H2,(H,10,12);2-3H,1H3
• InChIKey: FVIPAZMAARASAH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 133.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.05
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide?

The IUPAC name of 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide (CID 143777990) is 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide.

What is the SMILES notation for 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide?

The canonical SMILES for 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide is CNO.COc1ccc(-c2c(C)noc2-c2cc(Cl)ccc2O)cc1.O=CCCCCCCCNC=O.

What is the InChIKey of 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide?

The InChIKey is FVIPAZMAARASAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3.C9H17NO2.CH5NO/c1-10-16(11-3-6-13(21-2)7-4-11)17(22-19-10)14-9-12(18)5-8-15(14)20;11-8-6-4-2-1-3-5-7-10-9-12;1-2-3/h3-9,20H,1-2H3;8-9H,1-7H2,(H,10,12);2-3H,1H3.

What are the key properties of 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide?

4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide has a molecular weight of 534.05 g/mol, XLogP of 5.55, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol;N-methylhydroxylamine;N-(8-oxooctyl)formamide is sourced from PubChem (CID 143777990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).