3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

C15H13NO4 — CID 54588508

IUPAC3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3cc(O)ccc3O)c2c1
InChIInChI=1S/C15H13NO4/c1-9-2-5-14-12(6-9)16(15(19)20-14)8-10-7-11(17)3-4-13(10)18/h2-7,17-18H,8H2,1H3
InChIKeyCYXIMPARGITFQN-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.36
Rot. Bonds2

About 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 54588508) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID54588508
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3cc(O)ccc3O)c2c1
InChIInChI=1S/C15H13NO4/c1-9-2-5-14-12(6-9)16(15(19)20-14)8-10-7-11(17)3-4-13(10)18/h2-7,17-18H,8H2,1H3
InChIKeyCYXIMPARGITFQN-UHFFFAOYSA-N
XLogP2.36
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 82344597
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 2145483
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one
CID 91356447
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
6-hydroxy-3-[(2-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 129087851
3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062902
3-[(3-hydroxyphenyl)methyl]-5-methoxy-1,3-benzoxazol-2-one
CID 46946073
6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one
CID 82092548
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
5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one
CID 79783346

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (CID 54588508) is 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(Cc3cc(O)ccc3O)c2c1.
What is the InChIKey of 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is CYXIMPARGITFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-9-2-5-14-12(6-9)16(15(19)20-14)8-10-7-11(17)3-4-13(10)18/h2-7,17-18H,8H2,1H3.
What are the key properties of 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 271.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 54588508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).