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

C22H21NO2 — CID 19668266

IUPAC(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
SMILESCC(/C=C1\N=C(c2ccc(C(C)C)cc2)OC1=O)=C\c1ccccc1
InChIInChI=1S/C22H21NO2/c1-15(2)18-9-11-19(12-10-18)21-23-20(22(24)25-21)14-16(3)13-17-7-5-4-6-8-17/h4-15H,1-3H3/b16-13+,20-14-
InChIKeyKFSWJSGWZXWBLV-SDEVTQOVSA-N
MW331.42 g/mol
LogP5.10
Rot. Bonds4

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

(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668266) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
PubChem CID19668266
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
SMILESCC(/C=C1\N=C(c2ccc(C(C)C)cc2)OC1=O)=C\c1ccccc1
InChIInChI=1S/C22H21NO2/c1-15(2)18-9-11-19(12-10-18)21-23-20(22(24)25-21)14-16(3)13-17-7-5-4-6-8-17/h4-15H,1-3H3/b16-13+,20-14-
InChIKeyKFSWJSGWZXWBLV-SDEVTQOVSA-N
XLogP5.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.10
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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Related Compounds

(4Z)-2-(4-fluorophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6393867
(4Z)-2-(4-methoxyphenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 6952332
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6377088
(4E)-2-(3-chlorophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 689267
(4E)-2-(3-bromophenyl)-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6990746
2-(2-bromophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 3109504
2-(4-methyl-3-nitrophenyl)-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
CID 740518
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 5399606
(4Z)-4-[(3-methylphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668263
(4E)-4-[(2Z)-2-benzylidenebutylidene]-2-phenyl-1,3-oxazol-5-one
CID 876956
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668220
(4Z)-2-(2-chloro-4-methoxyphenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6306159

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668266) is (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is CC(/C=C1\N=C(c2ccc(C(C)C)cc2)OC1=O)=C\c1ccccc1.
What is the InChIKey of (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The InChIKey is KFSWJSGWZXWBLV-SDEVTQOVSA-N. The full InChI is InChI=1S/C22H21NO2/c1-15(2)18-9-11-19(12-10-18)21-23-20(22(24)25-21)14-16(3)13-17-7-5-4-6-8-17/h4-15H,1-3H3/b16-13+,20-14-.
What are the key properties of (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 331.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).