5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C18H12I2N2O4 — CID 3939140

IUPAC5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)N1
InChIInChI=1S/C18H12I2N2O4/c19-13-7-11(6-12-16(23)21-18(25)22-17(12)24)8-14(20)15(13)26-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,21,22,23,24,25)
InChIKeyGMHJHACILNQAPC-UHFFFAOYSA-N
MW574.11 g/mol
LogP3.22
Rot. Bonds4

About 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3939140) has the molecular formula C18H12I2N2O4 and a molecular weight of 574.11 g/mol. Its IUPAC name is 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3939140
Molecular FormulaC18H12I2N2O4
Molecular Weight574.11 g/mol
Exact Mass573.89
IUPAC Name5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)N1
InChIInChI=1S/C18H12I2N2O4/c19-13-7-11(6-12-16(23)21-18(25)22-17(12)24)8-14(20)15(13)26-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,21,22,23,24,25)
InChIKeyGMHJHACILNQAPC-UHFFFAOYSA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.11
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 91690869
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124600632
5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126073284
5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498546
(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126053946
(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 6043856
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405350
(5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126055186
(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377403
3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57323354
(5E)-3-benzyl-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126244261
[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 1295957

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3939140) is 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)N1.
What is the InChIKey of 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GMHJHACILNQAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12I2N2O4/c19-13-7-11(6-12-16(23)21-18(25)22-17(12)24)8-14(20)15(13)26-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,21,22,23,24,25).
What are the key properties of 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 574.11 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3939140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).