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

C39H39N3O3 — CID 135249587

IUPAC2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CO5)cc4)cc(-c4ccc(C5=NC(C)(C)CO5)cc4)c3)cc2)=N1
InChIInChI=1S/C39H39N3O3/c1-37(2)22-43-34(40-37)28-13-7-25(8-14-28)31-19-32(26-9-15-29(16-10-26)35-41-38(3,4)23-44-35)21-33(20-31)27-11-17-30(18-12-27)36-42-39(5,6)24-45-36/h7-21H,22-24H2,1-6H3
InChIKeyPEERIUHZNCKPMH-UHFFFAOYSA-N
MW597.76 g/mol
LogP8.35
Rot. Bonds6

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

2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135249587) has the molecular formula C39H39N3O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135249587
Molecular FormulaC39H39N3O3
Molecular Weight597.76 g/mol
Exact Mass597.30
IUPAC Name2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CO5)cc4)cc(-c4ccc(C5=NC(C)(C)CO5)cc4)c3)cc2)=N1
InChIInChI=1S/C39H39N3O3/c1-37(2)22-43-34(40-37)28-13-7-25(8-14-28)31-19-32(26-9-15-29(16-10-26)35-41-38(3,4)23-44-35)21-33(20-31)27-11-17-30(18-12-27)36-42-39(5,6)24-45-36/h7-21H,22-24H2,1-6H3
InChIKeyPEERIUHZNCKPMH-UHFFFAOYSA-N
XLogP8.35
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135249587) is 2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CO5)cc4)cc(-c4ccc(C5=NC(C)(C)CO5)cc4)c3)cc2)=N1.
What is the InChIKey of 2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is PEERIUHZNCKPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O3/c1-37(2)22-43-34(40-37)28-13-7-25(8-14-28)31-19-32(26-9-15-29(16-10-26)35-41-38(3,4)23-44-35)21-33(20-31)27-11-17-30(18-12-27)36-42-39(5,6)24-45-36/h7-21H,22-24H2,1-6H3.
What are the key properties of 2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 597.76 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135249587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).