3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one

C59H49N5O12 — CID 159351619

IUPAC3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1ccc2[nH]c(=O)oc2c1.Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.O=c1[nH]c2ccc(O)cc2o1.O=c1oc2cc(O)ccc2n1Cc1ccccc1
InChIInChI=1S/2C15H13NO2.C14H11NO3.C8H7NO2.C7H5NO3/c2*1-11-7-8-13-14(9-11)18-15(17)16(13)10-12-5-3-2-4-6-12;16-11-6-7-12-13(8-11)18-14(17)15(12)9-10-4-2-1-3-5-10;1-5-2-3-6-7(4-5)11-8(10)9-6;9-4-1-2-5-6(3-4)11-7(10)8-5/h2*2-9H,10H2,1H3;1-8,16H,9H2;2-4H,1H3,(H,9,10);1-3,9H,(H,8,10)
InChIKeyLHJYWKLEUMTTCC-UHFFFAOYSA-N
MW1020.06 g/mol
LogP10.51
Rot. Bonds6

About 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one

3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 159351619) has the molecular formula C59H49N5O12 and a molecular weight of 1020.06 g/mol. Its IUPAC name is 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one
PubChem CID159351619
Molecular FormulaC59H49N5O12
Molecular Weight1020.06 g/mol
Exact Mass1019.34
IUPAC Name3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1ccc2[nH]c(=O)oc2c1.Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.O=c1[nH]c2ccc(O)cc2o1.O=c1oc2cc(O)ccc2n1Cc1ccccc1
InChIInChI=1S/2C15H13NO2.C14H11NO3.C8H7NO2.C7H5NO3/c2*1-11-7-8-13-14(9-11)18-15(17)16(13)10-12-5-3-2-4-6-12;16-11-6-7-12-13(8-11)18-14(17)15(12)9-10-4-2-1-3-5-10;1-5-2-3-6-7(4-5)11-8(10)9-6;9-4-1-2-5-6(3-4)11-7(10)8-5/h2*2-9H,10H2,1H3;1-8,16H,9H2;2-4H,1H3,(H,9,10);1-3,9H,(H,8,10)
InChIKeyLHJYWKLEUMTTCC-UHFFFAOYSA-N
XLogP10.51
TPSA237.88 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.06
LogP ≤ 510.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-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

3-acetyl-6-methyl-1,3-benzoxazol-2-one;6-(aminomethyl)-3H-1,3-benzoxazol-2-one;2-amino-5-methylphenol;imino-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylimino]azanium;6-methyl-3H-1,3-benzoxazol-2-one;hydrochloride
CID 157806412
3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one
CID 159180610
2-amino-5-methylphenol;3-benzyl-6-methyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one
CID 160275833
6-butoxy-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;6-[(E)-2-cyclohexylethenyl]-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;6-(2-cyclohexylethoxy)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;6-(2-cyclohexylethyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;6-(4-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide;2-oxo-N-(4-phenylbutyl)-6-[(E)-2-phenylethenyl]-1,3-benzoxazole-3-carboxamide;2-oxo-N-(4-phenylbutyl)-6-(2-phenylethyl)-1,3-benzoxazole-3-carboxamide
CID 162086136

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one (CID 159351619) is 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one is Cc1ccc2[nH]c(=O)oc2c1.Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.O=c1[nH]c2ccc(O)cc2o1.O=c1oc2cc(O)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is LHJYWKLEUMTTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13NO2.C14H11NO3.C8H7NO2.C7H5NO3/c2*1-11-7-8-13-14(9-11)18-15(17)16(13)10-12-5-3-2-4-6-12;16-11-6-7-12-13(8-11)18-14(17)15(12)9-10-4-2-1-3-5-10;1-5-2-3-6-7(4-5)11-8(10)9-6;9-4-1-2-5-6(3-4)11-7(10)8-5/h2*2-9H,10H2,1H3;1-8,16H,9H2;2-4H,1H3,(H,9,10);1-3,9H,(H,8,10).
What are the key properties of 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one?
3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 1020.06 g/mol, XLogP of 10.51, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one;bis(3-benzyl-6-methyl-1,3-benzoxazol-2-one);6-hydroxy-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 159351619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).