3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole

C38H38N2O8 — CID 158595238

IUPAC3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole
SMILESOc1ccc(Cc2noc3cc(O)ccc23)cc1.c1cc(OC2CCCCO2)ccc1Cc1noc2cc(OC3CCCCO3)ccc12
InChIInChI=1S/C24H27NO5.C14H11NO3/c1-3-13-26-23(5-1)28-18-9-7-17(8-10-18)15-21-20-12-11-19(16-22(20)30-25-21)29-24-6-2-4-14-27-24;16-10-3-1-9(2-4-10)7-13-12-6-5-11(17)8-14(12)18-15-13/h7-12,16,23-24H,1-6,13-15H2;1-6,8,16-17H,7H2
InChIKeyHUYGVKPIAMXVGE-UHFFFAOYSA-N
MW650.73 g/mol
LogP8.06
Rot. Bonds8

About 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole

3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole (PubChem CID 158595238) has the molecular formula C38H38N2O8 and a molecular weight of 650.73 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole
PubChem CID158595238
Molecular FormulaC38H38N2O8
Molecular Weight650.73 g/mol
Exact Mass650.26
IUPAC Name3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole
SMILESOc1ccc(Cc2noc3cc(O)ccc23)cc1.c1cc(OC2CCCCO2)ccc1Cc1noc2cc(OC3CCCCO3)ccc12
InChIInChI=1S/C24H27NO5.C14H11NO3/c1-3-13-26-23(5-1)28-18-9-7-17(8-10-18)15-21-20-12-11-19(16-22(20)30-25-21)29-24-6-2-4-14-27-24;16-10-3-1-9(2-4-10)7-13-12-6-5-11(17)8-14(12)18-15-13/h7-12,16,23-24H,1-6,13-15H2;1-6,8,16-17H,7H2
InChIKeyHUYGVKPIAMXVGE-UHFFFAOYSA-N
XLogP8.06
TPSA129.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(oxan-2-yloxy)phenol
CID 11745519
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
CID 90796647
4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenol
CID 170406702
3,8-bis[[(2R)-oxan-2-yl]oxy]benzo[c]cinnoline
CID 124863691
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
2-[4-(nitrosomethyl)phenoxy]oxane
CID 91171401
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
CID 143834486
CID 143834486
2-hydroxy-4-(oxan-2-yloxy)benzoic acid
CID 129079966
[4-(oxan-2-yloxy)phenyl]methyl prop-2-enoate
CID 19421220

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole?
The IUPAC name of 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole (CID 158595238) is 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole is Oc1ccc(Cc2noc3cc(O)ccc23)cc1.c1cc(OC2CCCCO2)ccc1Cc1noc2cc(OC3CCCCO3)ccc12.
What is the InChIKey of 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole?
The InChIKey is HUYGVKPIAMXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5.C14H11NO3/c1-3-13-26-23(5-1)28-18-9-7-17(8-10-18)15-21-20-12-11-19(16-22(20)30-25-21)29-24-6-2-4-14-27-24;16-10-3-1-9(2-4-10)7-13-12-6-5-11(17)8-14(12)18-15-13/h7-12,16,23-24H,1-6,13-15H2;1-6,8,16-17H,7H2.
What are the key properties of 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole?
3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole has a molecular weight of 650.73 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methyl]-1,2-benzoxazol-6-ol;6-(oxan-2-yloxy)-3-[[4-(oxan-2-yloxy)phenyl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 158595238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).