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

C33H28N2O7 — CID 129105752

IUPAC3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Oc3cccc(Cn4c(=O)oc5cc(OC6CCCCO6)ccc54)c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C33H28N2O7/c36-32-34(20-22-7-2-1-3-8-22)27-14-12-25(18-29(27)41-32)39-24-10-6-9-23(17-24)21-35-28-15-13-26(19-30(28)42-33(35)37)40-31-11-4-5-16-38-31/h1-3,6-10,12-15,17-19,31H,4-5,11,16,20-21H2
InChIKeyVTQAKCORCUNPBB-UHFFFAOYSA-N
MW564.59 g/mol
LogP6.30
Rot. Bonds8

About 3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one

3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one (PubChem CID 129105752) has the molecular formula C33H28N2O7 and a molecular weight of 564.59 g/mol. Its IUPAC name is 3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one
PubChem CID129105752
Molecular FormulaC33H28N2O7
Molecular Weight564.59 g/mol
Exact Mass564.19
IUPAC Name3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Oc3cccc(Cn4c(=O)oc5cc(OC6CCCCO6)ccc54)c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C33H28N2O7/c36-32-34(20-22-7-2-1-3-8-22)27-14-12-25(18-29(27)41-32)39-24-10-6-9-23(17-24)21-35-28-15-13-26(19-30(28)42-33(35)37)40-31-11-4-5-16-38-31/h1-3,6-10,12-15,17-19,31H,4-5,11,16,20-21H2
InChIKeyVTQAKCORCUNPBB-UHFFFAOYSA-N
XLogP6.30
TPSA97.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one?
The IUPAC name of 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) is 3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one is O=c1oc2cc(Oc3cccc(Cn4c(=O)oc5cc(OC6CCCCO6)ccc54)c3)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one?
The InChIKey is VTQAKCORCUNPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O7/c36-32-34(20-22-7-2-1-3-8-22)27-14-12-25(18-29(27)41-32)39-24-10-6-9-23(17-24)21-35-28-15-13-26(19-30(28)42-33(35)37)40-31-11-4-5-16-38-31/h1-3,6-10,12-15,17-19,31H,4-5,11,16,20-21H2.
What are the key properties of 3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one?
3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one has a molecular weight of 564.59 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)oxy]phenyl]methyl]-6-(oxan-2-yloxy)-1,3-benzoxazol-2-one is sourced from PubChem (CID 129105752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).