2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one

C20H18INO4 — CID 3629478

IUPAC2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCOc1ccc(C=C2N=C(c3ccccc3I)OC2=O)cc1OC
InChIInChI=1S/C20H18INO4/c1-3-10-25-17-9-8-13(12-18(17)24-2)11-16-20(23)26-19(22-16)14-6-4-5-7-15(14)21/h4-9,11-12H,3,10H2,1-2H3
InChIKeyBTKZCZWEQPQNKO-UHFFFAOYSA-N
MW463.27 g/mol
LogP4.43
Rot. Bonds6

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

2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3629478) has the molecular formula C20H18INO4 and a molecular weight of 463.27 g/mol. Its IUPAC name is 2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3629478
Molecular FormulaC20H18INO4
Molecular Weight463.27 g/mol
Exact Mass463.03
IUPAC Name2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCOc1ccc(C=C2N=C(c3ccccc3I)OC2=O)cc1OC
InChIInChI=1S/C20H18INO4/c1-3-10-25-17-9-8-13(12-18(17)24-2)11-16-20(23)26-19(22-16)14-6-4-5-7-15(14)21/h4-9,11-12H,3,10H2,1-2H3
InChIKeyBTKZCZWEQPQNKO-UHFFFAOYSA-N
XLogP4.43
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.27
LogP ≤ 54.43
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-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2399105
(4E)-2-(2-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199382
(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671608
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2454378
(4Z)-4-[[4-[(2-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668016
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-2-(2-fluorophenyl)-4-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19668819
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
(4Z)-2-(2-iodophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 22302549
(4Z)-2-(3-bromophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669648
(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 75460170
(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3629478) is 2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCOc1ccc(C=C2N=C(c3ccccc3I)OC2=O)cc1OC.
What is the InChIKey of 2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is BTKZCZWEQPQNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18INO4/c1-3-10-25-17-9-8-13(12-18(17)24-2)11-16-20(23)26-19(22-16)14-6-4-5-7-15(14)21/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of 2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 463.27 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3629478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).