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

C22H21NO6 — CID 10763236

IUPAC2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C22H21NO6/c1-14-19(23-20(29-14)16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-17)13-18(21(24)25)22(26)27/h2-10,18H,11-13H2,1H3,(H,24,25)(H,26,27)
InChIKeyJBKCNYIGGZDDPC-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.60
Rot. Bonds9

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

2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid (PubChem CID 10763236) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid
PubChem CID10763236
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C22H21NO6/c1-14-19(23-20(29-14)16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-17)13-18(21(24)25)22(26)27/h2-10,18H,11-13H2,1H3,(H,24,25)(H,26,27)
InChIKeyJBKCNYIGGZDDPC-UHFFFAOYSA-N
XLogP3.60
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid (CID 10763236) is 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid?
The InChIKey is JBKCNYIGGZDDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-14-19(23-20(29-14)16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-17)13-18(21(24)25)22(26)27/h2-10,18H,11-13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid?
2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid has a molecular weight of 395.41 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioic acid is sourced from PubChem (CID 10763236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).