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

C20H18INO4 — CID 6021305

IUPAC(4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3cccc(I)c3)OC2=O)ccc1OC(C)C
InChIInChI=1S/C20H18INO4/c1-12(2)25-17-8-7-13(10-18(17)24-3)9-16-20(23)26-19(22-16)14-5-4-6-15(21)11-14/h4-12H,1-3H3/b16-9+
InChIKeyMHYLALHPPNGCSB-CXUHLZMHSA-N
MW463.27 g/mol
LogP4.43
Rot. Bonds5

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

(4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6021305) has the molecular formula C20H18INO4 and a molecular weight of 463.27 g/mol. Its IUPAC name is (4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6021305
Molecular FormulaC20H18INO4
Molecular Weight463.27 g/mol
Exact Mass463.03
IUPAC Name(4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3cccc(I)c3)OC2=O)ccc1OC(C)C
InChIInChI=1S/C20H18INO4/c1-12(2)25-17-8-7-13(10-18(17)24-3)9-16-20(23)26-19(22-16)14-5-4-6-15(21)11-14/h4-12H,1-3H3/b16-9+
InChIKeyMHYLALHPPNGCSB-CXUHLZMHSA-N
XLogP4.43
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671391
2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903794
(4Z)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1011961
(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2283373
4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048
(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 35865177
(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 11838092
(4Z)-4-[[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668545
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2399095
(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270633
(4Z)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270634
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1354608

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6021305) is (4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(c3cccc(I)c3)OC2=O)ccc1OC(C)C.
What is the InChIKey of (4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is MHYLALHPPNGCSB-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H18INO4/c1-12(2)25-17-8-7-13(10-18(17)24-3)9-16-20(23)26-19(22-16)14-5-4-6-15(21)11-14/h4-12H,1-3H3/b16-9+.
What are the key properties of (4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 463.27 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6021305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).