2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid

C22H22N2O5 — CID 24949443

IUPAC2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid
SMILESCC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C22H22N2O5/c1-3-19(16-9-11-18(12-10-16)27-14-21(25)26)24-28-13-20-15(2)29-22(23-20)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,25,26)/b24-19+
InChIKeyIFBXARLRPRMHNI-LYBHJNIJSA-N
MW394.43 g/mol
LogP4.44
Rot. Bonds9

About 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid

2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid (PubChem CID 24949443) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid
PubChem CID24949443
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid
SMILESCC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C22H22N2O5/c1-3-19(16-9-11-18(12-10-16)27-14-21(25)26)24-28-13-20-15(2)29-22(23-20)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,25,26)/b24-19+
InChIKeyIFBXARLRPRMHNI-LYBHJNIJSA-N
XLogP4.44
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid (CID 24949443) is 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid is CC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid?
The InChIKey is IFBXARLRPRMHNI-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-19(16-9-11-18(12-10-16)27-14-21(25)26)24-28-13-20-15(2)29-22(23-20)17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,25,26)/b24-19+.
What are the key properties of 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid?
2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid has a molecular weight of 394.43 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 24949443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).