2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one

C31H31N3O6 — CID 161026618

About 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one

2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 161026618) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one
• PubChem CID: 161026618
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one
• SMILES: COc1cccc(Cn2c(=O)oc3ccc(C)cc32)c1.Cc1ccc(O)c(N)c1.Cc1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C16H15NO3.C8H7NO2.C7H9NO/c1-11-6-7-15-14(8-11)17(16(18)20-15)10-12-4-3-5-13(9-12)19-2;1-5-2-3-7-6(4-5)9-8(10)11-7;1-5-2-3-7(9)6(8)4-5/h3-9H,10H2,1-2H3;2-4H,1H3,(H,9,10);2-4,9H,8H2,1H3
• InChIKey: TZBHQDYJFHZTEN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 136.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one?

The IUPAC name of 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one (CID 161026618) is 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one is COc1cccc(Cn2c(=O)oc3ccc(C)cc32)c1.Cc1ccc(O)c(N)c1.Cc1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one?

The InChIKey is TZBHQDYJFHZTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3.C8H7NO2.C7H9NO/c1-11-6-7-15-14(8-11)17(16(18)20-15)10-12-4-3-5-13(9-12)19-2;1-5-2-3-7-6(4-5)9-8(10)11-7;1-5-2-3-7(9)6(8)4-5/h3-9H,10H2,1-2H3;2-4H,1H3,(H,9,10);2-4,9H,8H2,1H3.

What are the key properties of 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one?

2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 541.60 g/mol, XLogP of 5.67, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 161026618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).