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

C16H13NO4 — CID 101105045

IUPAC(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one
SMILESCC(=O)C1C/C(=C\c2cc(-c3ccccc3)no2)C(=O)O1
InChIInChI=1S/C16H13NO4/c1-10(18)15-8-12(16(19)20-15)7-13-9-14(17-21-13)11-5-3-2-4-6-11/h2-7,9,15H,8H2,1H3/b12-7+
InChIKeyQOASPSFDKFDQCW-KPKJPENVSA-N
MW283.28 g/mol
LogP2.63
Rot. Bonds3

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

(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one (PubChem CID 101105045) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one
PubChem CID101105045
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one
SMILESCC(=O)C1C/C(=C\c2cc(-c3ccccc3)no2)C(=O)O1
InChIInChI=1S/C16H13NO4/c1-10(18)15-8-12(16(19)20-15)7-13-9-14(17-21-13)11-5-3-2-4-6-11/h2-7,9,15H,8H2,1H3/b12-7+
InChIKeyQOASPSFDKFDQCW-KPKJPENVSA-N
XLogP2.63
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.63
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-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one
CID 101105046
(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one
CID 154926167
(E)-2-(aminomethyl)-3-(3-phenyl-1,2-oxazol-5-yl)prop-2-enoic acid
CID 11253566
6-methyl-3-methylidene-4-(3-phenyl-1,2-oxazol-5-yl)oxan-2-one
CID 134970913
(Z)-N-[tert-butyl(dimethyl)silyl]-1-phenyl-2-(3-phenyl-1,2-oxazol-5-yl)ethenamine
CID 13333693
1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 822979
3-(aminomethyl)-N-methylcyclobutan-1-amine;3-phenyl-1,2-oxazole-5-carbaldehyde
CID 145111341
(2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one
CID 177419232
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-phenyl-1,2-oxazole-5-carboxamide
CID 110903496
N-(3-tert-butylcyclobutyl)-3-phenyl-1,2-oxazole-5-carboxamide
CID 121439934
3-(dimethylamino)-1-(3-phenyl-1,2-oxazol-5-yl)prop-2-en-1-one
CID 2745542
but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole
CID 66846508

Frequently Asked Questions

What is the IUPAC name of (3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one?
The IUPAC name of (3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one (CID 101105045) is (3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one?
The canonical SMILES for (3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one is CC(=O)C1C/C(=C\c2cc(-c3ccccc3)no2)C(=O)O1.
What is the InChIKey of (3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one?
The InChIKey is QOASPSFDKFDQCW-KPKJPENVSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10(18)15-8-12(16(19)20-15)7-13-9-14(17-21-13)11-5-3-2-4-6-11/h2-7,9,15H,8H2,1H3/b12-7+.
What are the key properties of (3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one?
(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one has a molecular weight of 283.28 g/mol, XLogP of 2.63, 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-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one is sourced from PubChem (CID 101105045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).