(4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one

C18H12ClNO2 — CID 685393

IUPAC(4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)/C1=C/C=C/c1ccccc1
InChIInChI=1S/C18H12ClNO2/c19-15-11-9-14(10-12-15)17-16(18(21)22-20-17)8-4-7-13-5-2-1-3-6-13/h1-12H/b7-4+,16-8-
InChIKeyYQEATIVQOKNDBT-QSJINSDNSA-N
MW309.75 g/mol
LogP4.24
Rot. Bonds3

About (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one

(4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one (PubChem CID 685393) has the molecular formula C18H12ClNO2 and a molecular weight of 309.75 g/mol. Its IUPAC name is (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one
PubChem CID685393
Molecular FormulaC18H12ClNO2
Molecular Weight309.75 g/mol
Exact Mass309.06
IUPAC Name(4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)/C1=C/C=C/c1ccccc1
InChIInChI=1S/C18H12ClNO2/c19-15-11-9-14(10-12-15)17-16(18(21)22-20-17)8-4-7-13-5-2-1-3-6-13/h1-12H/b7-4+,16-8-
InChIKeyYQEATIVQOKNDBT-QSJINSDNSA-N
XLogP4.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-Benzylidene-3-phenyl-4H-isoxazol-5-one
CID 900897
3-(4-methylphenyl)-4-(3-phenyl-2-propen-1-ylidene)-5(4H)-isoxazolone
CID 2263521
4-benzylidene-3-(4-methylphenyl)-5(4H)-isoxazolone
CID 1822894
3-(4-Chlorophenyl)-1,2-oxazol-5(4H)-one
CID 606879
[(Z)-1-(4-fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 5713498
3-(2-Chlorophenyl)-1,2-oxazol-5(4H)-one
CID 53425053
3-(3-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 75422059
4-(p-Chlorobenzylidene)-3-phenyl-2-isoxazolin-5-one
CID 5378189
[1-(4-Fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 2803461
4-[(2,4-Dichlorophenyl)methylene]-3-(2-methylphenyl)isoxazol-5-one
CID 5390684
4-[(2,4-Dichlorophenyl)methylene]-3-phenylisoxazol-5-one
CID 5391633
[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate
CID 6367748

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one (CID 685393) is (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one is O=C1ON=C(c2ccc(Cl)cc2)/C1=C/C=C/c1ccccc1.
What is the InChIKey of (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one?
The InChIKey is YQEATIVQOKNDBT-QSJINSDNSA-N. The full InChI is InChI=1S/C18H12ClNO2/c19-15-11-9-14(10-12-15)17-16(18(21)22-20-17)8-4-7-13-5-2-1-3-6-13/h1-12H/b7-4+,16-8-.
What are the key properties of (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one?
(4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one has a molecular weight of 309.75 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(4-chlorophenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 685393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).