1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H19ClN2O5 — CID 6787043

IUPAC1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O
InChIInChI=1S/C22H19ClN2O5/c1-3-6-14-9-13(11-18(19(14)26)30-4-2)10-17-20(27)24-22(29)25(21(17)28)16-8-5-7-15(23)12-16/h3,5,7-12,26H,1,4,6H2,2H3,(H,24,27,29)
InChIKeyBOQZYUUQMGOPNZ-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.84
Rot. Bonds6

About 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6787043) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6787043
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O
InChIInChI=1S/C22H19ClN2O5/c1-3-6-14-9-13(11-18(19(14)26)30-4-2)10-17-20(27)24-22(29)25(21(17)28)16-8-5-7-15(23)12-16/h3,5,7-12,26H,1,4,6H2,2H3,(H,24,27,29)
InChIKeyBOQZYUUQMGOPNZ-UHFFFAOYSA-N
XLogP3.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350532
(5E)-1-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126081427
5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6820045
(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126077824
(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442780
methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126080875
(5Z)-1-(2,5-diethoxyphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5452913
(5E)-1-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126086116
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126075107
3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]imidazolidine-2,4-dione
CID 5253922
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6079122
(5E)-1-(3-chlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2288937

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6787043) is 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O.
What is the InChIKey of 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BOQZYUUQMGOPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c1-3-6-14-9-13(11-18(19(14)26)30-4-2)10-17-20(27)24-22(29)25(21(17)28)16-8-5-7-15(23)12-16/h3,5,7-12,26H,1,4,6H2,2H3,(H,24,27,29).
What are the key properties of 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 426.86 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6787043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).