methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C23H20IN3O8 — CID 126231922

IUPACmethyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(I)c1OCC(N)=O
InChIInChI=1S/C23H20IN3O8/c1-3-34-17-10-12(9-16(24)19(17)35-11-18(25)28)8-15-20(29)26-23(32)27(21(15)30)14-6-4-13(5-7-14)22(31)33-2/h4-10H,3,11H2,1-2H3,(H2,25,28)(H,26,29,32)/b15-8+
InChIKeyOJTKZCAQMUWDHO-OVCLIPMQSA-N
MW593.33 g/mol
LogP2.01
Rot. Bonds8

About methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126231922) has the molecular formula C23H20IN3O8 and a molecular weight of 593.33 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID126231922
Molecular FormulaC23H20IN3O8
Molecular Weight593.33 g/mol
Exact Mass593.03
IUPAC Namemethyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(I)c1OCC(N)=O
InChIInChI=1S/C23H20IN3O8/c1-3-34-17-10-12(9-16(24)19(17)35-11-18(25)28)8-15-20(29)26-23(32)27(21(15)30)14-6-4-13(5-7-14)22(31)33-2/h4-10H,3,11H2,1-2H3,(H2,25,28)(H,26,29,32)/b15-8+
InChIKeyOJTKZCAQMUWDHO-OVCLIPMQSA-N
XLogP2.01
TPSA154.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate with MolForge

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Related Compounds

ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5347485
2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126225902
2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126054762
methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126056191
2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]acetic acid
CID 126388795
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
2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126233942
2-[2-bromo-6-ethoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126223778
2-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 2266430
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2878837
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of 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) is methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(I)c1OCC(N)=O.
What is the InChIKey of methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is OJTKZCAQMUWDHO-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H20IN3O8/c1-3-34-17-10-12(9-16(24)19(17)35-11-18(25)28)8-15-20(29)26-23(32)27(21(15)30)14-6-4-13(5-7-14)22(31)33-2/h4-10H,3,11H2,1-2H3,(H2,25,28)(H,26,29,32)/b15-8+.
What are the key properties of methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 593.33 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126231922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).