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

C26H30N2O5 — CID 25263407

IUPAC(3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid
SMILESCCO/N=C(\CC)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-4-23(28-32-5-2)22(26(29)30)17-19-11-13-21(14-12-19)31-16-15-24-18(3)33-25(27-24)20-9-7-6-8-10-20/h6-14,22H,4-5,15-17H2,1-3H3,(H,29,30)/b28-23+
InChIKeyGJLDQOIJTGQIJG-WEMUOSSPSA-N
MW450.54 g/mol
LogP5.32
Rot. Bonds12

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

(3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid (PubChem CID 25263407) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name(3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid
PubChem CID25263407
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid
SMILESCCO/N=C(\CC)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-4-23(28-32-5-2)22(26(29)30)17-19-11-13-21(14-12-19)31-16-15-24-18(3)33-25(27-24)20-9-7-6-8-10-20/h6-14,22H,4-5,15-17H2,1-3H3,(H,29,30)/b28-23+
InChIKeyGJLDQOIJTGQIJG-WEMUOSSPSA-N
XLogP5.32
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.32
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 (3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid?
The IUPAC name of (3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid (CID 25263407) is (3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid.
What is the SMILES notation for (3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid?
The canonical SMILES for (3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid is CCO/N=C(\CC)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid?
The InChIKey is GJLDQOIJTGQIJG-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-4-23(28-32-5-2)22(26(29)30)17-19-11-13-21(14-12-19)31-16-15-24-18(3)33-25(27-24)20-9-7-6-8-10-20/h6-14,22H,4-5,15-17H2,1-3H3,(H,29,30)/b28-23+.
What are the key properties of (3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid?
(3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid has a molecular weight of 450.54 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pentanoic acid is sourced from PubChem (CID 25263407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).