methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C24H22N2O7 — CID 126080875

IUPACmethyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1O
InChIInChI=1S/C24H22N2O7/c1-4-6-16-11-14(13-19(20(16)27)33-5-2)12-18-21(28)25-24(31)26(22(18)29)17-9-7-15(8-10-17)23(30)32-3/h4,7-13,27H,1,5-6H2,2-3H3,(H,25,28,31)/b18-12+
InChIKeyMICWHLBZAYBUMK-LDADJPATSA-N
MW450.45 g/mol
LogP2.97
Rot. Bonds7

About methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126080875) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID126080875
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Namemethyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1O
InChIInChI=1S/C24H22N2O7/c1-4-6-16-11-14(13-19(20(16)27)33-5-2)12-18-21(28)25-24(31)26(22(18)29)17-9-7-15(8-10-17)23(30)32-3/h4,7-13,27H,1,5-6H2,2-3H3,(H,25,28,31)/b18-12+
InChIKeyMICWHLBZAYBUMK-LDADJPATSA-N
XLogP2.97
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 4-[(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126076378
1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6787043
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350532
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126073971
(5Z)-1-(2,5-diethoxyphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5452913
5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6820045
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126077170
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 5345585
2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126054762
(5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126080727
methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126231922
(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442780

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of 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) is methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1O.
What is the InChIKey of methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is MICWHLBZAYBUMK-LDADJPATSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-4-6-16-11-14(13-19(20(16)27)33-5-2)12-18-21(28)25-24(31)26(22(18)29)17-9-7-15(8-10-17)23(30)32-3/h4,7-13,27H,1,5-6H2,2-3H3,(H,25,28,31)/b18-12+.
What are the key properties of methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 450.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126080875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).