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

C22H15I2NO5 — CID 19663394

IUPAC(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(I)c1OCc1ccc(I)cc1
InChIInChI=1S/C22H15I2NO5/c1-27-19-11-14(10-17-22(26)30-21(25-17)18-3-2-8-28-18)9-16(24)20(19)29-12-13-4-6-15(23)7-5-13/h2-11H,12H2,1H3/b17-10-
InChIKeyBXQMWRRRNYDDER-YVLHZVERSA-N
MW627.17 g/mol
LogP5.42
Rot. Bonds6

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

(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19663394) has the molecular formula C22H15I2NO5 and a molecular weight of 627.17 g/mol. Its IUPAC name is (4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
PubChem CID19663394
Molecular FormulaC22H15I2NO5
Molecular Weight627.17 g/mol
Exact Mass626.90
IUPAC Name(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(I)c1OCc1ccc(I)cc1
InChIInChI=1S/C22H15I2NO5/c1-27-19-11-14(10-17-22(26)30-21(25-17)18-3-2-8-28-18)9-16(24)20(19)29-12-13-4-6-15(23)7-5-13/h2-11H,12H2,1H3/b17-10-
InChIKeyBXQMWRRRNYDDER-YVLHZVERSA-N
XLogP5.42
TPSA70.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.17
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 1017130
(4Z)-2-(furan-2-yl)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663497
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3589004
2-(furan-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5124809
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663366
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663247
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663351
methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 1017117
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19671245
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664091
(4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664386
(4Z)-4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663251

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 19663394) is (4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(I)c1OCc1ccc(I)cc1.
What is the InChIKey of (4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is BXQMWRRRNYDDER-YVLHZVERSA-N. The full InChI is InChI=1S/C22H15I2NO5/c1-27-19-11-14(10-17-22(26)30-21(25-17)18-3-2-8-28-18)9-16(24)20(19)29-12-13-4-6-15(23)7-5-13/h2-11H,12H2,1H3/b17-10-.
What are the key properties of (4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 627.17 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19663394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).