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

C26H30N2O5 — CID 11751301

IUPAC(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-4-15-32-28-18(2)23(26(29)30)17-20-10-12-22(13-11-20)31-16-14-24-19(3)33-25(27-24)21-8-6-5-7-9-21/h5-13,23H,4,14-17H2,1-3H3,(H,29,30)/b28-18+
InChIKeyLOLUDBQZBNIHFI-MTDXEUNCSA-N
MW450.54 g/mol
LogP5.32
Rot. Bonds12

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

(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (PubChem CID 11751301) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.

Molecular Properties

Compound Name(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
PubChem CID11751301
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-4-15-32-28-18(2)23(26(29)30)17-20-10-12-22(13-11-20)31-16-14-24-19(3)33-25(27-24)21-8-6-5-7-9-21/h5-13,23H,4,14-17H2,1-3H3,(H,29,30)/b28-18+
InChIKeyLOLUDBQZBNIHFI-MTDXEUNCSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The IUPAC name of (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (CID 11751301) is (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.
What is the SMILES notation for (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The canonical SMILES for (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is CCCO/N=C(\C)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The InChIKey is LOLUDBQZBNIHFI-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-4-15-32-28-18(2)23(26(29)30)17-20-10-12-22(13-11-20)31-16-14-24-19(3)33-25(27-24)21-8-6-5-7-9-21/h5-13,23H,4,14-17H2,1-3H3,(H,29,30)/b28-18+.
What are the key properties of (3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
(3E)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic 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)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is sourced from PubChem (CID 11751301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).