(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C19H14I2N2O5 — CID 126376306

IUPAC(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1I
InChIInChI=1S/C19H14I2N2O5/c1-2-5-28-16-14(20)8-11(9-15(16)21)7-13-17(24)22-19(26)23(18(13)25)10-12-4-3-6-27-12/h2-4,6-9H,1,5,10H2,(H,22,24,26)/b13-7+
InChIKeyFXWVKYCYJMUGRM-NTUHNPAUSA-N
MW604.14 g/mol
LogP3.72
Rot. Bonds6

About (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126376306) has the molecular formula C19H14I2N2O5 and a molecular weight of 604.14 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID126376306
Molecular FormulaC19H14I2N2O5
Molecular Weight604.14 g/mol
Exact Mass603.90
IUPAC Name(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1I
InChIInChI=1S/C19H14I2N2O5/c1-2-5-28-16-14(20)8-11(9-15(16)21)7-13-17(24)22-19(26)23(18(13)25)10-12-4-3-6-27-12/h2-4,6-9H,1,5,10H2,(H,22,24,26)/b13-7+
InChIKeyFXWVKYCYJMUGRM-NTUHNPAUSA-N
XLogP3.72
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.14
LogP ≤ 53.72
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': 'isolated_alkene', '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)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6089705
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6174673
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379137
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379106
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3976695
(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044099
4-[[4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126378087
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 126375599
1-(furan-2-ylmethyl)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5122897
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126377984
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 4621235

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 126376306) is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1I.
What is the InChIKey of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FXWVKYCYJMUGRM-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H14I2N2O5/c1-2-5-28-16-14(20)8-11(9-15(16)21)7-13-17(24)22-19(26)23(18(13)25)10-12-4-3-6-27-12/h2-4,6-9H,1,5,10H2,(H,22,24,26)/b13-7+.
What are the key properties of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 604.14 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126376306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).