(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C26H21IN2O5 — CID 21377403

IUPAC(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C26H21IN2O5/c1-16-8-6-7-11-21(16)29-25(31)19(24(30)28-26(29)32)12-18-13-20(27)23(22(14-18)33-2)34-15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,28,30,32)/b19-12+
InChIKeyIFVFVPYUQDJIJP-XDHOZWIPSA-N
MW568.37 g/mol
LogP4.85
Rot. Bonds6

About (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377403) has the molecular formula C26H21IN2O5 and a molecular weight of 568.37 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21377403
Molecular FormulaC26H21IN2O5
Molecular Weight568.37 g/mol
Exact Mass568.05
IUPAC Name(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C26H21IN2O5/c1-16-8-6-7-11-21(16)29-25(31)19(24(30)28-26(29)32)12-18-13-20(27)23(22(14-18)33-2)34-15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,28,30,32)/b19-12+
InChIKeyIFVFVPYUQDJIJP-XDHOZWIPSA-N
XLogP4.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377449
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377856
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377851
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377901
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654
4-[[2-iodo-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126081390
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377607
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377499
2-[2-iodo-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126055035
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2878837
(5E)-1-(2-fluorophenyl)-5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532842
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601339

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377403) is (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1OCc1ccccc1.
What is the InChIKey of (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IFVFVPYUQDJIJP-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H21IN2O5/c1-16-8-6-7-11-21(16)29-25(31)19(24(30)28-26(29)32)12-18-13-20(27)23(22(14-18)33-2)34-15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H,28,30,32)/b19-12+.
What are the key properties of (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 568.37 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).