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

C28H29NO3 — CID 22633485

IUPAC3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol
SMILESCCCCc1cc(O)ccc1OCCc1nc(-c2cccc(-c3ccccc3)c2)oc1C
InChIInChI=1S/C28H29NO3/c1-3-4-9-23-19-25(30)14-15-27(23)31-17-16-26-20(2)32-28(29-26)24-13-8-12-22(18-24)21-10-6-5-7-11-21/h5-8,10-15,18-19,30H,3-4,9,16-17H2,1-2H3
InChIKeyYKYGQAYYTTUESX-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.99
Rot. Bonds9

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

3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol (PubChem CID 22633485) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol.

Molecular Properties

Compound Name3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol
PubChem CID22633485
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol
SMILESCCCCc1cc(O)ccc1OCCc1nc(-c2cccc(-c3ccccc3)c2)oc1C
InChIInChI=1S/C28H29NO3/c1-3-4-9-23-19-25(30)14-15-27(23)31-17-16-26-20(2)32-28(29-26)24-13-8-12-22(18-24)21-10-6-5-7-11-21/h5-8,10-15,18-19,30H,3-4,9,16-17H2,1-2H3
InChIKeyYKYGQAYYTTUESX-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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Related Compounds

2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633465
3-(cyclohexylmethyl)-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol
CID 22633494
ethyl 2-[2-butyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]acetate
CID 69312031
4-ethyl-5-methyl-2-(3-phenylphenyl)-1,3-oxazole
CID 91508393
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
5-methyl-4-[2-[(6-methyl-2-pyridinyl)oxy]ethyl]-2-phenyl-1,3-oxazole
CID 20723570
5-methyl-2-phenyl-4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-1,3-oxazole
CID 18003621
4-(2-cyclopenta[b]thiopyran-4-yloxyethyl)-5-methyl-2-phenyl-1,3-oxazole
CID 141010481
2-[5-hydroxy-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetonitrile
CID 68886242
3-[2-(anilinocarbamoyl)-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 59759488
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
4-hydroxy-5-[3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl]-3H-1,3-thiazol-2-one
CID 54128516

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol?
The IUPAC name of 3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol (CID 22633485) is 3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol.
What is the SMILES notation for 3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol?
The canonical SMILES for 3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol is CCCCc1cc(O)ccc1OCCc1nc(-c2cccc(-c3ccccc3)c2)oc1C.
What is the InChIKey of 3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol?
The InChIKey is YKYGQAYYTTUESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-3-4-9-23-19-25(30)14-15-27(23)31-17-16-26-20(2)32-28(29-26)24-13-8-12-22(18-24)21-10-6-5-7-11-21/h5-8,10-15,18-19,30H,3-4,9,16-17H2,1-2H3.
What are the key properties of 3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol?
3-butyl-4-[2-[5-methyl-2-(3-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 3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenol is sourced from PubChem (CID 22633485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).