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

C25H28N2O5 — CID 11247579

IUPAC(3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C25H28N2O5/c1-4-14-31-27-17(2)22(25(28)29)15-19-10-12-21(13-11-19)30-16-23-18(3)32-24(26-23)20-8-6-5-7-9-20/h5-13,22H,4,14-16H2,1-3H3,(H,28,29)/b27-17+
InChIKeyYAWURVGPVQWWHE-WPWMEQJKSA-N
MW436.51 g/mol
LogP5.27
Rot. Bonds11

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

(3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (PubChem CID 11247579) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.

Molecular Properties

Compound Name(3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
PubChem CID11247579
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C25H28N2O5/c1-4-14-31-27-17(2)22(25(28)29)15-19-10-12-21(13-11-19)30-16-23-18(3)32-24(26-23)20-8-6-5-7-9-20/h5-13,22H,4,14-16H2,1-3H3,(H,28,29)/b27-17+
InChIKeyYAWURVGPVQWWHE-WPWMEQJKSA-N
XLogP5.27
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.27
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-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The IUPAC name of (3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (CID 11247579) is (3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.
What is the SMILES notation for (3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The canonical SMILES for (3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is CCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The InChIKey is YAWURVGPVQWWHE-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-14-31-27-17(2)22(25(28)29)15-19-10-12-21(13-11-19)30-16-23-18(3)32-24(26-23)20-8-6-5-7-9-20/h5-13,22H,4,14-16H2,1-3H3,(H,28,29)/b27-17+.
What are the key properties of (3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
(3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid has a molecular weight of 436.51 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is sourced from PubChem (CID 11247579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).