2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

C38H39NO5 — CID 10232157

IUPAC2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C38H39NO5/c1-26-34(39-35(43-26)30-15-13-29(14-16-30)28-9-7-6-8-10-28)23-24-42-32-19-11-27(12-20-32)25-38(5,36(40)41)44-33-21-17-31(18-22-33)37(2,3)4/h6-22H,23-25H2,1-5H3,(H,40,41)
InChIKeyLWFGKMLICQWLKL-UHFFFAOYSA-N
MW589.73 g/mol
LogP8.70
Rot. Bonds11

About 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10232157) has the molecular formula C38H39NO5 and a molecular weight of 589.73 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID10232157
Molecular FormulaC38H39NO5
Molecular Weight589.73 g/mol
Exact Mass589.28
IUPAC Name2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C38H39NO5/c1-26-34(39-35(43-26)30-15-13-29(14-16-30)28-9-7-6-8-10-28)23-24-42-32-19-11-27(12-20-32)25-38(5,36(40)41)44-33-21-17-31(18-22-33)37(2,3)4/h6-22H,23-25H2,1-5H3,(H,40,41)
InChIKeyLWFGKMLICQWLKL-UHFFFAOYSA-N
XLogP8.70
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10232157) is 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is LWFGKMLICQWLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO5/c1-26-34(39-35(43-26)30-15-13-29(14-16-30)28-9-7-6-8-10-28)23-24-42-32-19-11-27(12-20-32)25-38(5,36(40)41)44-33-21-17-31(18-22-33)37(2,3)4/h6-22H,23-25H2,1-5H3,(H,40,41).
What are the key properties of 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 589.73 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10232157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).