5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C20H17IN2O5 — CID 2878837

IUPAC5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C20H17IN2O5/c1-3-28-17-15(21)10-12(11-16(17)27-2)9-14-18(24)22-20(26)23(19(14)25)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,24,26)
InChIKeyZTFQVPWPPICQMI-UHFFFAOYSA-N
MW492.27 g/mol
LogP3.36
Rot. Bonds5

About 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 2878837) has the molecular formula C20H17IN2O5 and a molecular weight of 492.27 g/mol. Its IUPAC name is 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID2878837
Molecular FormulaC20H17IN2O5
Molecular Weight492.27 g/mol
Exact Mass492.02
IUPAC Name5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C20H17IN2O5/c1-3-28-17-15(21)10-12(11-16(17)27-2)9-14-18(24)22-20(26)23(19(14)25)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,24,26)
InChIKeyZTFQVPWPPICQMI-UHFFFAOYSA-N
XLogP3.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.27
LogP ≤ 53.36
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

2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126225902
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377449
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 98077864
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2226022
2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126049891
2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 2883879
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
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126255163
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2267404
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 126027322
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-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377403

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 2878837) is 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZTFQVPWPPICQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN2O5/c1-3-28-17-15(21)10-12(11-16(17)27-2)9-14-18(24)22-20(26)23(19(14)25)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,24,26).
What are the key properties of 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 492.27 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2878837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).