4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one

C19H16N2O2 — CID 76662158

IUPAC4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCN1C=CC(=CC=CC=C2C(=O)ON=C2c2ccccc2)C=C1
InChIInChI=1S/C19H16N2O2/c1-21-13-11-15(12-14-21)7-5-6-10-17-18(20-23-19(17)22)16-8-3-2-4-9-16/h2-14H,1H3
InChIKeyNBUVPPNJJXMURO-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.33
Rot. Bonds3

About 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one

4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 76662158) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID76662158
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one
SMILESCN1C=CC(=CC=CC=C2C(=O)ON=C2c2ccccc2)C=C1
InChIInChI=1S/C19H16N2O2/c1-21-13-11-15(12-14-21)7-5-6-10-17-18(20-23-19(17)22)16-8-3-2-4-9-16/h2-14H,1H3
InChIKeyNBUVPPNJJXMURO-UHFFFAOYSA-N
XLogP3.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.33
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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Related Compounds

(4E)-3-phenyl-4-propylidene-1,2-oxazol-5-one
CID 88977221
3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one
CID 685391
4-[3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-3-phenyl-1,2-oxazol-5-one
CID 59886123
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
4-[(5Z)-5-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)penta-1,3-dienyl]-3-phenyl-1,2-oxazol-5-olate
CID 59905308
3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one
CID 71391559
(4Z)-3-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]-1,2-oxazol-5-one
CID 13199479
3-phenyl-4-(propylsulfanylmethylidene)-1,2-oxazol-5-one
CID 71391563
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2726243
4-[(2,5-dimethylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3344955

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one (CID 76662158) is 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one is CN1C=CC(=CC=CC=C2C(=O)ON=C2c2ccccc2)C=C1.
What is the InChIKey of 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is NBUVPPNJJXMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-21-13-11-15(12-14-21)7-5-6-10-17-18(20-23-19(17)22)16-8-3-2-4-9-16/h2-14H,1H3.
What are the key properties of 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one?
4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 304.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methyl-4-pyridinylidene)but-2-enylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 76662158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).