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

C17H12INO3 — CID 55346702

IUPAC(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(C2=N/C(=C\c3ccccc3I)C(=O)O2)c1
InChIInChI=1S/C17H12INO3/c1-21-13-7-4-6-12(9-13)16-19-15(17(20)22-16)10-11-5-2-3-8-14(11)18/h2-10H,1H3/b15-10-
InChIKeyWNUAQUHRFWXPAI-GDNBJRDFSA-N
MW405.19 g/mol
LogP3.64
Rot. Bonds3

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

(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 55346702) has the molecular formula C17H12INO3 and a molecular weight of 405.19 g/mol. Its IUPAC name is (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID55346702
Molecular FormulaC17H12INO3
Molecular Weight405.19 g/mol
Exact Mass404.99
IUPAC Name(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(C2=N/C(=C\c3ccccc3I)C(=O)O2)c1
InChIInChI=1S/C17H12INO3/c1-21-13-7-4-6-12(9-13)16-19-15(17(20)22-16)10-11-5-2-3-8-14(11)18/h2-10H,1H3/b15-10-
InChIKeyWNUAQUHRFWXPAI-GDNBJRDFSA-N
XLogP3.64
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 53.64
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-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 6079376
4-[(2-iodophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1270631
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687436
(4E)-2-(3-methoxyphenyl)-4-[(2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2180782
(4Z)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417
2-[2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 9313319
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4Z)-2-(3-methoxyphenyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937695
(4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6488544
2-(3-methoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3257062
2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 3585244

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one (CID 55346702) is (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one is COc1cccc(C2=N/C(=C\c3ccccc3I)C(=O)O2)c1.
What is the InChIKey of (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is WNUAQUHRFWXPAI-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H12INO3/c1-21-13-7-4-6-12(9-13)16-19-15(17(20)22-16)10-11-5-2-3-8-14(11)18/h2-10H,1H3/b15-10-.
What are the key properties of (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 405.19 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 55346702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).