4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol

C28H29NO3 — CID 22633508

IUPAC4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol
SMILESCCCCc1ccc(O)cc1OCCc1nc(-c2ccc(-c3ccccc3)cc2)oc1C
InChIInChI=1S/C28H29NO3/c1-3-4-8-23-15-16-25(30)19-27(23)31-18-17-26-20(2)32-28(29-26)24-13-11-22(12-14-24)21-9-6-5-7-10-21/h5-7,9-16,19,30H,3-4,8,17-18H2,1-2H3
InChIKeyGLDISPLXHFWENG-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.99
Rot. Bonds9

About 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol

4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol (PubChem CID 22633508) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol.

Molecular Properties

Compound Name4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol
PubChem CID22633508
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol
SMILESCCCCc1ccc(O)cc1OCCc1nc(-c2ccc(-c3ccccc3)cc2)oc1C
InChIInChI=1S/C28H29NO3/c1-3-4-8-23-15-16-25(30)19-27(23)31-18-17-26-20(2)32-28(29-26)24-13-11-22(12-14-24)21-9-6-5-7-10-21/h5-7,9-16,19,30H,3-4,8,17-18H2,1-2H3
InChIKeyGLDISPLXHFWENG-UHFFFAOYSA-N
XLogP6.99
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol?
The IUPAC name of 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol (CID 22633508) is 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol.
What is the SMILES notation for 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol?
The canonical SMILES for 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol is CCCCc1ccc(O)cc1OCCc1nc(-c2ccc(-c3ccccc3)cc2)oc1C.
What is the InChIKey of 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol?
The InChIKey is GLDISPLXHFWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-3-4-8-23-15-16-25(30)19-27(23)31-18-17-26-20(2)32-28(29-26)24-13-11-22(12-14-24)21-9-6-5-7-10-21/h5-7,9-16,19,30H,3-4,8,17-18H2,1-2H3.
What are the key properties of 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol?
4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol has a molecular weight of 427.54 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol is sourced from PubChem (CID 22633508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).