(4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one

C14H15NO3 — CID 24761457

IUPAC(4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCCCOc1ccccc1/C=C1/C(=O)ON=C1C
InChIInChI=1S/C14H15NO3/c1-3-8-17-13-7-5-4-6-11(13)9-12-10(2)15-18-14(12)16/h4-7,9H,3,8H2,1-2H3/b12-9+
InChIKeySIYMBPAHGILLAM-FMIVXFBMSA-N
MW245.28 g/mol
LogP2.79
Rot. Bonds4

About (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one

(4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 24761457) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID24761457
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCCCOc1ccccc1/C=C1/C(=O)ON=C1C
InChIInChI=1S/C14H15NO3/c1-3-8-17-13-7-5-4-6-11(13)9-12-10(2)15-18-14(12)16/h4-7,9H,3,8H2,1-2H3/b12-9+
InChIKeySIYMBPAHGILLAM-FMIVXFBMSA-N
XLogP2.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one (CID 24761457) is (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one is CCCOc1ccccc1/C=C1/C(=O)ON=C1C.
What is the InChIKey of (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is SIYMBPAHGILLAM-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-8-17-13-7-5-4-6-11(13)9-12-10(2)15-18-14(12)16/h4-7,9H,3,8H2,1-2H3/b12-9+.
What are the key properties of (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one?
(4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 245.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-4-[(2-propoxyphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 24761457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).