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

C19H14ClI2NO3 — CID 19664295

IUPAC(4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1I
InChIInChI=1S/C19H14ClI2NO3/c1-10(2)25-17-14(21)7-11(8-15(17)22)9-16-19(24)26-18(23-16)12-5-3-4-6-13(12)20/h3-10H,1-2H3/b16-9-
InChIKeyPHQSJMDCZGRRSG-SXGWCWSVSA-N
MW593.59 g/mol
LogP5.68
Rot. Bonds4

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

(4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19664295) has the molecular formula C19H14ClI2NO3 and a molecular weight of 593.59 g/mol. Its IUPAC name is (4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19664295
Molecular FormulaC19H14ClI2NO3
Molecular Weight593.59 g/mol
Exact Mass592.88
IUPAC Name(4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)Oc1c(I)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1I
InChIInChI=1S/C19H14ClI2NO3/c1-10(2)25-17-14(21)7-11(8-15(17)22)9-16-19(24)26-18(23-16)12-5-3-4-6-13(12)20/h3-10H,1-2H3/b16-9-
InChIKeyPHQSJMDCZGRRSG-SXGWCWSVSA-N
XLogP5.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672428
(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 34852441
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668160
(4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674853
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate
CID 21216694
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674422
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
(4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664386
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19664233
(4Z)-2-(2-chlorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664116
ethyl 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19664324
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664091

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19664295) is (4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is CC(C)Oc1c(I)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1I.
What is the InChIKey of (4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is PHQSJMDCZGRRSG-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14ClI2NO3/c1-10(2)25-17-14(21)7-11(8-15(17)22)9-16-19(24)26-18(23-16)12-5-3-4-6-13(12)20/h3-10H,1-2H3/b16-9-.
What are the key properties of (4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 593.59 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19664295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).