5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole

C39H33N3O6 — CID 135031439

IUPAC5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole
SMILESCc1c(COc2ccccc2-c2cnco2)c(C)c(COc2ccccc2-c2cnco2)c(C)c1COc1ccccc1-c1cnco1
InChIInChI=1S/C39H33N3O6/c1-25-31(19-43-34-13-7-4-10-28(34)37-16-40-22-46-37)26(2)33(21-45-36-15-9-6-12-30(36)39-18-42-24-48-39)27(3)32(25)20-44-35-14-8-5-11-29(35)38-17-41-23-47-38/h4-18,22-24H,19-21H2,1-3H3
InChIKeySZFCXTHXEXJZBH-UHFFFAOYSA-N
MW639.71 g/mol
LogP9.31
Rot. Bonds12

About 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole

5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole (PubChem CID 135031439) has the molecular formula C39H33N3O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole
PubChem CID135031439
Molecular FormulaC39H33N3O6
Molecular Weight639.71 g/mol
Exact Mass639.24
IUPAC Name5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole
SMILESCc1c(COc2ccccc2-c2cnco2)c(C)c(COc2ccccc2-c2cnco2)c(C)c1COc1ccccc1-c1cnco1
InChIInChI=1S/C39H33N3O6/c1-25-31(19-43-34-13-7-4-10-28(34)37-16-40-22-46-37)26(2)33(21-45-36-15-9-6-12-30(36)39-18-42-24-48-39)27(3)32(25)20-44-35-14-8-5-11-29(35)38-17-41-23-47-38/h4-18,22-24H,19-21H2,1-3H3
InChIKeySZFCXTHXEXJZBH-UHFFFAOYSA-N
XLogP9.31
TPSA105.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole?
The IUPAC name of 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole (CID 135031439) is 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole?
The canonical SMILES for 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole is Cc1c(COc2ccccc2-c2cnco2)c(C)c(COc2ccccc2-c2cnco2)c(C)c1COc1ccccc1-c1cnco1.
What is the InChIKey of 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole?
The InChIKey is SZFCXTHXEXJZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O6/c1-25-31(19-43-34-13-7-4-10-28(34)37-16-40-22-46-37)26(2)33(21-45-36-15-9-6-12-30(36)39-18-42-24-48-39)27(3)32(25)20-44-35-14-8-5-11-29(35)38-17-41-23-47-38/h4-18,22-24H,19-21H2,1-3H3.
What are the key properties of 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole?
5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole has a molecular weight of 639.71 g/mol, XLogP of 9.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2,4,6-trimethyl-3,5-bis[[2-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole is sourced from PubChem (CID 135031439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).