2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid

C22H23NO4 — CID 155540131

IUPAC2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cc2cc(-c3ccccc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C22H23NO4/c1-14-10-16(11-15(2)20(14)26-22(3,4)21(24)25)12-18-13-19(27-23-18)17-8-6-5-7-9-17/h5-11,13H,12H2,1-4H3,(H,24,25)
InChIKeyXITCPDHPOZOQKK-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.79
Rot. Bonds6

About 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 155540131) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid
PubChem CID155540131
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cc2cc(-c3ccccc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C22H23NO4/c1-14-10-16(11-15(2)20(14)26-22(3,4)21(24)25)12-18-13-19(27-23-18)17-8-6-5-7-9-17/h5-11,13H,12H2,1-4H3,(H,24,25)
InChIKeyXITCPDHPOZOQKK-UHFFFAOYSA-N
XLogP4.79
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(2,6-Dimethyl-4-phenyl-phenoxy)propyl]-3-methyl-isoxazole
CID 515980
5-[3-[2,6-Dimethyl-4-(m-tolyl)phenoxy]propyl]-3-methyl-isoxazole
CID 515981
5-[3-[2,6-Dimethyl-4-(p-tolyl)phenoxy]propyl]-3-methyl-isoxazole
CID 515982
5-[3-[4-(3-Methoxyphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515983
5-[3-[4-(4-Methoxyphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515984
3-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]phenol
CID 515985
4-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]phenol
CID 515986
[3-[3,5-Dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]phenyl]methanol
CID 515987
5-[(4-Fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1480817
(E)-3-[3-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[d]isoxazol-5-yl]-but-2-enoic acid
CID 10158313
3-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127047529
2,2-Dideuterio-3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 145969097

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid (CID 155540131) is 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid is Cc1cc(Cc2cc(-c3ccccc3)on2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is XITCPDHPOZOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14-10-16(11-15(2)20(14)26-22(3,4)21(24)25)12-18-13-19(27-23-18)17-8-6-5-7-9-17/h5-11,13H,12H2,1-4H3,(H,24,25).
What are the key properties of 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 155540131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).