2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid

C29H29NO5 — CID 59900655

IUPAC2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
SMILESCc1ccc(-c2ccc(-c3nc(CCOc4ccc(OC(C)(C)C(=O)O)cc4)c(C)o3)cc2)cc1
InChIInChI=1S/C29H29NO5/c1-19-5-7-21(8-6-19)22-9-11-23(12-10-22)27-30-26(20(2)34-27)17-18-33-24-13-15-25(16-14-24)35-29(3,4)28(31)32/h5-16H,17-18H2,1-4H3,(H,31,32)
InChIKeyYUMGTQRMDDGZOD-UHFFFAOYSA-N
MW471.55 g/mol
LogP6.49
Rot. Bonds9

About 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid

2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid (PubChem CID 59900655) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
PubChem CID59900655
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
SMILESCc1ccc(-c2ccc(-c3nc(CCOc4ccc(OC(C)(C)C(=O)O)cc4)c(C)o3)cc2)cc1
InChIInChI=1S/C29H29NO5/c1-19-5-7-21(8-6-19)22-9-11-23(12-10-22)27-30-26(20(2)34-27)17-18-33-24-13-15-25(16-14-24)35-29(3,4)28(31)32/h5-16H,17-18H2,1-4H3,(H,31,32)
InChIKeyYUMGTQRMDDGZOD-UHFFFAOYSA-N
XLogP6.49
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[2-[4-(4-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633499
2-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633490
2-methyl-2-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-phenylphenoxy]propanoic acid
CID 12966849
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
ethyl 2-[4-[2-[2-(4-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoate
CID 135617795
[4-[5-methyl-4-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenoxy]ethyl]-1,3-oxazol-2-yl]phenyl]boronic acid
CID 58343798
2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 12966837
2-methyl-2-[4-[2-(2-phenyl-5-propyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoic acid
CID 22261129
2-[2-(hydroxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 22261220
2-methyl-3-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 10188927
ethane;[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methanamine
CID 91034363
N-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]hydroxylamine
CID 10640754

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid (CID 59900655) is 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid is Cc1ccc(-c2ccc(-c3nc(CCOc4ccc(OC(C)(C)C(=O)O)cc4)c(C)o3)cc2)cc1.
What is the InChIKey of 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid?
The InChIKey is YUMGTQRMDDGZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5/c1-19-5-7-21(8-6-19)22-9-11-23(12-10-22)27-30-26(20(2)34-27)17-18-33-24-13-15-25(16-14-24)35-29(3,4)28(31)32/h5-16H,17-18H2,1-4H3,(H,31,32).
What are the key properties of 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid has a molecular weight of 471.55 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 59900655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).