(3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one

C17H15NO4 — CID 101105046

IUPAC(3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one
SMILESCC(=O)C1C/C(=C\c2cc(-c3ccc(C)cc3)no2)C(=O)O1
InChIInChI=1S/C17H15NO4/c1-10-3-5-12(6-4-10)15-9-14(22-18-15)7-13-8-16(11(2)19)21-17(13)20/h3-7,9,16H,8H2,1-2H3/b13-7+
InChIKeyZQJPPBONDHTDCV-NTUHNPAUSA-N
MW297.31 g/mol
LogP2.94
Rot. Bonds3

About (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one

(3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one (PubChem CID 101105046) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one
PubChem CID101105046
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one
SMILESCC(=O)C1C/C(=C\c2cc(-c3ccc(C)cc3)no2)C(=O)O1
InChIInChI=1S/C17H15NO4/c1-10-3-5-12(6-4-10)15-9-14(22-18-15)7-13-8-16(11(2)19)21-17(13)20/h3-7,9,16H,8H2,1-2H3/b13-7+
InChIKeyZQJPPBONDHTDCV-NTUHNPAUSA-N
XLogP2.94
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one
CID 101105045
(2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one
CID 177419232
(E)-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pent-1-en-3-one
CID 154926197
6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one
CID 134970915
(3,5-dimethylpiperidin-1-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 46427191
3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one
CID 114517292
methyl 3-(4-methylphenyl)-1,2-oxazole-5-carboxylate
CID 776547
methyl 1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 168693705
5-acetyl-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445462
2,5-dimethyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]furan-3-carboxamide
CID 9467401
N-(4-methylcyclohexyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 46427023
(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one
CID 154926167

Frequently Asked Questions

What is the IUPAC name of (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one?
The IUPAC name of (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one (CID 101105046) is (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one?
The canonical SMILES for (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one is CC(=O)C1C/C(=C\c2cc(-c3ccc(C)cc3)no2)C(=O)O1.
What is the InChIKey of (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one?
The InChIKey is ZQJPPBONDHTDCV-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H15NO4/c1-10-3-5-12(6-4-10)15-9-14(22-18-15)7-13-8-16(11(2)19)21-17(13)20/h3-7,9,16H,8H2,1-2H3/b13-7+.
What are the key properties of (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one?
(3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one is sourced from PubChem (CID 101105046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).