2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole

C33H27N3O6 — CID 139743389

IUPAC2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole
SMILESc1cc(C2=NCCO2)ccc1Oc1cc(Oc2ccc(C3=NCCO3)cc2)cc(Oc2ccc(C3=NCCO3)cc2)c1
InChIInChI=1S/C33H27N3O6/c1-7-25(8-2-22(1)31-34-13-16-37-31)40-28-19-29(41-26-9-3-23(4-10-26)32-35-14-17-38-32)21-30(20-28)42-27-11-5-24(6-12-27)33-36-15-18-39-33/h1-12,19-21H,13-18H2
InChIKeyTUCLZGPOANENJF-UHFFFAOYSA-N
MW561.59 g/mol
LogP6.39
Rot. Bonds9

About 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole

2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 139743389) has the molecular formula C33H27N3O6 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID139743389
Molecular FormulaC33H27N3O6
Molecular Weight561.59 g/mol
Exact Mass561.19
IUPAC Name2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole
SMILESc1cc(C2=NCCO2)ccc1Oc1cc(Oc2ccc(C3=NCCO3)cc2)cc(Oc2ccc(C3=NCCO3)cc2)c1
InChIInChI=1S/C33H27N3O6/c1-7-25(8-2-22(1)31-34-13-16-37-31)40-28-19-29(41-26-9-3-23(4-10-26)32-35-14-17-38-32)21-30(20-28)42-27-11-5-24(6-12-27)33-36-15-18-39-33/h1-12,19-21H,13-18H2
InChIKeyTUCLZGPOANENJF-UHFFFAOYSA-N
XLogP6.39
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole (CID 139743389) is 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole is c1cc(C2=NCCO2)ccc1Oc1cc(Oc2ccc(C3=NCCO3)cc2)cc(Oc2ccc(C3=NCCO3)cc2)c1.
What is the InChIKey of 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is TUCLZGPOANENJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O6/c1-7-25(8-2-22(1)31-34-13-16-37-31)40-28-19-29(41-26-9-3-23(4-10-26)32-35-14-17-38-32)21-30(20-28)42-27-11-5-24(6-12-27)33-36-15-18-39-33/h1-12,19-21H,13-18H2.
What are the key properties of 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole?
2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 561.59 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]phenoxy]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 139743389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).