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

C24H16INO4 — CID 19670889

IUPAC(4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccc(OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H16INO4/c25-19-10-8-18(9-11-19)23-26-21(24(28)30-23)14-16-6-12-20(13-7-16)29-15-22(27)17-4-2-1-3-5-17/h1-14H,15H2/b21-14-
InChIKeyIHZJXKNRZSRZMW-STZFKDTASA-N
MW509.30 g/mol
LogP4.90
Rot. Bonds6

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

(4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19670889) has the molecular formula C24H16INO4 and a molecular weight of 509.30 g/mol. Its IUPAC name is (4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19670889
Molecular FormulaC24H16INO4
Molecular Weight509.30 g/mol
Exact Mass509.01
IUPAC Name(4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccc(OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H16INO4/c25-19-10-8-18(9-11-19)23-26-21(24(28)30-23)14-16-6-12-20(13-7-16)29-15-22(27)17-4-2-1-3-5-17/h1-14H,15H2/b21-14-
InChIKeyIHZJXKNRZSRZMW-STZFKDTASA-N
XLogP4.90
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-fluorophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19666103
(4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5285822
2-[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 92964181
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671443
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278
[4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1041697
4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4152824
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674900
(4Z)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674899
4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 9313498
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19670889) is (4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccc(OCC(=O)c2ccccc2)cc1.
What is the InChIKey of (4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is IHZJXKNRZSRZMW-STZFKDTASA-N. The full InChI is InChI=1S/C24H16INO4/c25-19-10-8-18(9-11-19)23-26-21(24(28)30-23)14-16-6-12-20(13-7-16)29-15-22(27)17-4-2-1-3-5-17/h1-14H,15H2/b21-14-.
What are the key properties of (4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 509.30 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-iodophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19670889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).