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

C21H20N2O6 — CID 139706544

IUPAC3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O6/c1-14-18(22-21(29-14)16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-20(24)25)19(13-17)23(26)27/h2-7,9,13H,8,10-12H2,1H3,(H,24,25)
InChIKeyAAUATIYSZARBOK-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.20
Rot. Bonds9

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid (PubChem CID 139706544) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid
PubChem CID139706544
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O6/c1-14-18(22-21(29-14)16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-20(24)25)19(13-17)23(26)27/h2-7,9,13H,8,10-12H2,1H3,(H,24,25)
InChIKeyAAUATIYSZARBOK-UHFFFAOYSA-N
XLogP4.20
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979424
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid
CID 69232724
3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58978965
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid
CID 58979024
3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 58626647
3-[2-[benzyl(sulfamoyl)carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 91165466
3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10204976
3-[2-[ethyl(phenyl)carbamoyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 90909746
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]propanoic acid
CID 58979181
3-[2-[[(S)-carboxy(phenyl)methyl]carbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979399
3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979382

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid (CID 139706544) is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid?
The InChIKey is AAUATIYSZARBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-14-18(22-21(29-14)16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-20(24)25)19(13-17)23(26)27/h2-7,9,13H,8,10-12H2,1H3,(H,24,25).
What are the key properties of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid?
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid has a molecular weight of 396.40 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid is sourced from PubChem (CID 139706544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).