(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one

C19H15ClINO2 — CID 19673561

IUPAC(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1
InChIInChI=1S/C19H15ClINO2/c1-11(2)13-5-3-12(4-6-13)9-17-19(23)24-18(22-17)15-10-14(21)7-8-16(15)20/h3-11H,1-2H3/b17-9-
InChIKeyKFJPFCTVMXWCFR-MFOYZWKCSA-N
MW451.69 g/mol
LogP5.41
Rot. Bonds3

About (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19673561) has the molecular formula C19H15ClINO2 and a molecular weight of 451.69 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19673561
Molecular FormulaC19H15ClINO2
Molecular Weight451.69 g/mol
Exact Mass450.98
IUPAC Name(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1
InChIInChI=1S/C19H15ClINO2/c1-11(2)13-5-3-12(4-6-13)9-17-19(23)24-18(22-17)15-10-14(21)7-8-16(15)20/h3-11H,1-2H3/b17-9-
InChIKeyKFJPFCTVMXWCFR-MFOYZWKCSA-N
XLogP5.41
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.69
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 4295921
methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1041307
(4Z)-2-(2-chloro-5-iodophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 19673559
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3095641
(4Z)-2-(2-chloro-4-methoxyphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 6536420
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19673948
2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1H-imidazol-5-one
CID 135486434
(4Z)-2-(2-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 5399618
2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 3095638
(4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 1126451
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673862

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one (CID 19673561) is (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one is CC(C)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1.
What is the InChIKey of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KFJPFCTVMXWCFR-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H15ClINO2/c1-11(2)13-5-3-12(4-6-13)9-17-19(23)24-18(22-17)15-10-14(21)7-8-16(15)20/h3-11H,1-2H3/b17-9-.
What are the key properties of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 451.69 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19673561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).