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

C39H33N3O6 — CID 135031438

IUPAC5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole
SMILESCc1c(COc2cccc(-c3cnco3)c2)c(C)c(COc2cccc(-c3cnco3)c2)c(C)c1COc1cccc(-c2cnco2)c1
InChIInChI=1S/C39H33N3O6/c1-25-34(19-43-31-10-4-7-28(13-31)37-16-40-22-46-37)26(2)36(21-45-33-12-6-9-30(15-33)39-18-42-24-48-39)27(3)35(25)20-44-32-11-5-8-29(14-32)38-17-41-23-47-38/h4-18,22-24H,19-21H2,1-3H3
InChIKeyWSZUPWKIYNLCEV-UHFFFAOYSA-N
MW639.71 g/mol
LogP9.31
Rot. Bonds12

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

5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole (PubChem CID 135031438) has the molecular formula C39H33N3O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is 5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole
PubChem CID135031438
Molecular FormulaC39H33N3O6
Molecular Weight639.71 g/mol
Exact Mass639.24
IUPAC Name5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole
SMILESCc1c(COc2cccc(-c3cnco3)c2)c(C)c(COc2cccc(-c3cnco3)c2)c(C)c1COc1cccc(-c2cnco2)c1
InChIInChI=1S/C39H33N3O6/c1-25-34(19-43-31-10-4-7-28(13-31)37-16-40-22-46-37)26(2)36(21-45-33-12-6-9-30(15-33)39-18-42-24-48-39)27(3)35(25)20-44-32-11-5-8-29(14-32)38-17-41-23-47-38/h4-18,22-24H,19-21H2,1-3H3
InChIKeyWSZUPWKIYNLCEV-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-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole?
The IUPAC name of 5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole (CID 135031438) is 5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole?
The canonical SMILES for 5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole is Cc1c(COc2cccc(-c3cnco3)c2)c(C)c(COc2cccc(-c3cnco3)c2)c(C)c1COc1cccc(-c2cnco2)c1.
What is the InChIKey of 5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole?
The InChIKey is WSZUPWKIYNLCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O6/c1-25-34(19-43-31-10-4-7-28(13-31)37-16-40-22-46-37)26(2)36(21-45-33-12-6-9-30(15-33)39-18-42-24-48-39)27(3)35(25)20-44-32-11-5-8-29(14-32)38-17-41-23-47-38/h4-18,22-24H,19-21H2,1-3H3.
What are the key properties of 5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole?
5-[3-[[2,4,6-trimethyl-3,5-bis[[3-(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-[3-[[2,4,6-trimethyl-3,5-bis[[3-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-oxazole is sourced from PubChem (CID 135031438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).