2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid

C24H28N2O6 — CID 58845450

IUPAC2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)oc2=O)cc1C
InChIInChI=1S/C24H28N2O6/c1-16-14-18(10-13-20(16)30-4)15-26-23(29)31-21(25-26)7-5-6-17-8-11-19(12-9-17)32-24(2,3)22(27)28/h8-14H,5-7,15H2,1-4H3,(H,27,28)
InChIKeyOOFVEVBEVWHREV-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.62
Rot. Bonds10

About 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58845450) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID58845450
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)oc2=O)cc1C
InChIInChI=1S/C24H28N2O6/c1-16-14-18(10-13-20(16)30-4)15-26-23(29)31-21(25-26)7-5-6-17-8-11-19(12-9-17)32-24(2,3)22(27)28/h8-14H,5-7,15H2,1-4H3,(H,27,28)
InChIKeyOOFVEVBEVWHREV-UHFFFAOYSA-N
XLogP3.62
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-[4-[(3,4-dimethylphenyl)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 58845436
2-methyl-2-[4-[3-[5-oxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
CID 58845444
methyl 2-[4-[3-[1-[(3,4-dimethylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
CID 135992968
2-[4-[3-[1-[(3,4-difluorophenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10160770
4-[(2,4-dimethoxyphenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-5-[3-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]propyl]-1,2,4-triazol-3-one
CID 160615186
2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10161534
2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939
2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10225802
ethane;2-[4-[3-[4-[(4-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]propanoic acid
CID 142244983
2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 59015901
2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10206489
2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
CID 59015914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 58845450) is 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid is COc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)oc2=O)cc1C.
What is the InChIKey of 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is OOFVEVBEVWHREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-16-14-18(10-13-20(16)30-4)15-26-23(29)31-21(25-26)7-5-6-17-8-11-19(12-9-17)32-24(2,3)22(27)28/h8-14H,5-7,15H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 440.50 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[(4-methoxy-3-methylphenyl)methyl]-5-oxo-1,3,4-oxadiazol-2-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58845450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).