(4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one

C18H15NO2 — CID 6934986

IUPAC(4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccccc3)C(=O)O2)cc1C
InChIInChI=1S/C18H15NO2/c1-12-8-9-15(10-13(12)2)17-19-16(18(20)21-17)11-14-6-4-3-5-7-14/h3-11H,1-2H3/b16-11+
InChIKeyCUFHIXNSGBICMS-LFIBNONCSA-N
MW277.32 g/mol
LogP3.65
Rot. Bonds2

About (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one

(4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one (PubChem CID 6934986) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
PubChem CID6934986
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name(4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccccc3)C(=O)O2)cc1C
InChIInChI=1S/C18H15NO2/c1-12-8-9-15(10-13(12)2)17-19-16(18(20)21-17)11-14-6-4-3-5-7-14/h3-11H,1-2H3/b16-11+
InChIKeyCUFHIXNSGBICMS-LFIBNONCSA-N
XLogP3.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one (CID 6934986) is (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C/c3ccccc3)C(=O)O2)cc1C.
What is the InChIKey of (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
The InChIKey is CUFHIXNSGBICMS-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12-8-9-15(10-13(12)2)17-19-16(18(20)21-17)11-14-6-4-3-5-7-14/h3-11H,1-2H3/b16-11+.
What are the key properties of (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
(4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one has a molecular weight of 277.32 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6934986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).