(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one

C19H16ClNO3 — CID 34852441

IUPAC(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)Oc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1
InChIInChI=1S/C19H16ClNO3/c1-12(2)23-14-9-7-13(8-10-14)11-17-19(22)24-18(21-17)15-5-3-4-6-16(15)20/h3-12H,1-2H3/b17-11+
InChIKeyXZADYRUTKHCQEF-GZTJUZNOSA-N
MW341.79 g/mol
LogP4.47
Rot. Bonds4

About (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 34852441) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID34852441
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)Oc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1
InChIInChI=1S/C19H16ClNO3/c1-12(2)23-14-9-7-13(8-10-14)11-17-19(22)24-18(21-17)15-5-3-4-6-16(15)20/h3-12H,1-2H3/b17-11+
InChIKeyXZADYRUTKHCQEF-GZTJUZNOSA-N
XLogP4.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3089569
(4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19664295
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
2-(2-chlorophenyl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 3876449
2-(2-chlorophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 5022586
2-(2-chlorophenyl)-4-[[4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875248
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664071
(4Z)-4-[(3-butan-2-yloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216679
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
(4Z)-2-(2-chloro-4-methoxyphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 6536420
(4Z)-2-(2-chlorophenyl)-4-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664060

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 34852441) is (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is CC(C)Oc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1.
What is the InChIKey of (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is XZADYRUTKHCQEF-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-12(2)23-14-9-7-13(8-10-14)11-17-19(22)24-18(21-17)15-5-3-4-6-16(15)20/h3-12H,1-2H3/b17-11+.
What are the key properties of (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 341.79 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 34852441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).