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

C18H14INO4 — CID 1354608

IUPAC(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)c1OC
InChIInChI=1S/C18H14INO4/c1-22-15-8-4-5-11(16(15)23-2)10-14-18(21)24-17(20-14)12-6-3-7-13(19)9-12/h3-10H,1-2H3/b14-10-
InChIKeySWLFWLICAJTFIQ-UVTDQMKNSA-N
MW435.22 g/mol
LogP3.65
Rot. Bonds4

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

(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one (PubChem CID 1354608) has the molecular formula C18H14INO4 and a molecular weight of 435.22 g/mol. Its IUPAC name is (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
PubChem CID1354608
Molecular FormulaC18H14INO4
Molecular Weight435.22 g/mol
Exact Mass435.00
IUPAC Name(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)c1OC
InChIInChI=1S/C18H14INO4/c1-22-15-8-4-5-11(16(15)23-2)10-14-18(21)24-17(20-14)12-6-3-7-13(19)9-12/h3-10H,1-2H3/b14-10-
InChIKeySWLFWLICAJTFIQ-UVTDQMKNSA-N
XLogP3.65
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.65
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

(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 797131
2-(4-tert-butylphenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3351746
(4Z)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417
(4Z)-2-(4-fluorophenyl)-4-[[2-[(3-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19669977
(4Z)-2-(4-bromophenyl)-4-[[2-[(3-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19663149
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 97353715
2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4516440
2-phenyl-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3692253
(4Z)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6488534
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 18074330
(4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6488544
(4Z)-2-(3-fluorophenyl)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19666154

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one (CID 1354608) is (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one is COc1cccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)c1OC.
What is the InChIKey of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one?
The InChIKey is SWLFWLICAJTFIQ-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H14INO4/c1-22-15-8-4-5-11(16(15)23-2)10-14-18(21)24-17(20-14)12-6-3-7-13(19)9-12/h3-10H,1-2H3/b14-10-.
What are the key properties of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 435.22 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 1354608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).