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

C71H67N5O18 — CID 159180610

IUPAC3-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
SMILESO=c1[nH]c2ccc(O)cc2o1.O=c1[nH]c2ccc(OC3CCCCO3)cc2o1.O=c1oc2cc(O)ccc2n1Cc1ccccc1.O=c1oc2cc(OC3CCCCO3)ccc2n1Cc1ccccc1.O=c1oc2cc(OC3CCCCO3)ccc2n1Cc1ccccc1
InChIInChI=1S/2C19H19NO4.C14H11NO3.C12H13NO4.C7H5NO3/c2*21-19-20(13-14-6-2-1-3-7-14)16-10-9-15(12-17(16)24-19)23-18-8-4-5-11-22-18;16-11-6-7-12-13(8-11)18-14(17)15(12)9-10-4-2-1-3-5-10;14-12-13-9-5-4-8(7-10(9)17-12)16-11-3-1-2-6-15-11;9-4-1-2-5-6(3-4)11-7(10)8-5/h2*1-3,6-7,9-10,12,18H,4-5,8,11,13H2;1-8,16H,9H2;4-5,7,11H,1-3,6H2,(H,13,14);1-3,9H,(H,8,10)
InChIKeyKMVKMPFAZGANOB-UHFFFAOYSA-N
MW1278.33 g/mol
LogP12.30
Rot. Bonds12

About 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

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 (PubChem CID 159180610) has the molecular formula C71H67N5O18 and a molecular weight of 1278.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159180610
Molecular FormulaC71H67N5O18
Molecular Weight1278.33 g/mol
Exact Mass1277.45
IUPAC Name3-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
SMILESO=c1[nH]c2ccc(O)cc2o1.O=c1[nH]c2ccc(OC3CCCCO3)cc2o1.O=c1oc2cc(O)ccc2n1Cc1ccccc1.O=c1oc2cc(OC3CCCCO3)ccc2n1Cc1ccccc1.O=c1oc2cc(OC3CCCCO3)ccc2n1Cc1ccccc1
InChIInChI=1S/2C19H19NO4.C14H11NO3.C12H13NO4.C7H5NO3/c2*21-19-20(13-14-6-2-1-3-7-14)16-10-9-15(12-17(16)24-19)23-18-8-4-5-11-22-18;16-11-6-7-12-13(8-11)18-14(17)15(12)9-10-4-2-1-3-5-10;14-12-13-9-5-4-8(7-10(9)17-12)16-11-3-1-2-6-15-11;9-4-1-2-5-6(3-4)11-7(10)8-5/h2*1-3,6-7,9-10,12,18H,4-5,8,11,13H2;1-8,16H,9H2;4-5,7,11H,1-3,6H2,(H,13,14);1-3,9H,(H,8,10)
InChIKeyKMVKMPFAZGANOB-UHFFFAOYSA-N
XLogP12.30
TPSA293.26 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.33
LogP ≤ 512.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-[(3-Benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one
CID 129105752
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c2ccc(O)cc2o1.O=c1[nH]c2ccc(OC3CCCCO3)cc2o1.O=c1oc2cc(O)ccc2n1Cc1ccccc1.O=c1oc2cc(OC3CCCCO3)ccc2n1Cc1ccccc1.O=c1oc2cc(OC3CCCCO3)ccc2n1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is KMVKMPFAZGANOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19NO4.C14H11NO3.C12H13NO4.C7H5NO3/c2*21-19-20(13-14-6-2-1-3-7-14)16-10-9-15(12-17(16)24-19)23-18-8-4-5-11-22-18;16-11-6-7-12-13(8-11)18-14(17)15(12)9-10-4-2-1-3-5-10;14-12-13-9-5-4-8(7-10(9)17-12)16-11-3-1-2-6-15-11;9-4-1-2-5-6(3-4)11-7(10)8-5/h2*1-3,6-7,9-10,12,18H,4-5,8,11,13H2;1-8,16H,9H2;4-5,7,11H,1-3,6H2,(H,13,14);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-(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?
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 has a molecular weight of 1278.33 g/mol, XLogP of 12.30, 12 rotatable bonds, 4 hydrogen bond donors, and 21 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-(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 is sourced from PubChem (CID 159180610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).