2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

C23H20N2O9 — CID 126054762

IUPAC2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C23H20N2O9/c1-3-33-18-11-13(4-9-17(18)34-12-19(26)27)10-16-20(28)24-23(31)25(21(16)29)15-7-5-14(6-8-15)22(30)32-2/h4-11H,3,12H2,1-2H3,(H,26,27)(H,24,28,31)/b16-10-
InChIKeySQGNXGMCNHMVNM-YBEGLDIGSA-N
MW468.42 g/mol
LogP2.00
Rot. Bonds8

About 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126054762) has the molecular formula C23H20N2O9 and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID126054762
Molecular FormulaC23H20N2O9
Molecular Weight468.42 g/mol
Exact Mass468.12
IUPAC Name2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C23H20N2O9/c1-3-33-18-11-13(4-9-17(18)34-12-19(26)27)10-16-20(28)24-23(31)25(21(16)29)15-7-5-14(6-8-15)22(30)32-2/h4-11H,3,12H2,1-2H3,(H,26,27)(H,24,28,31)/b16-10-
InChIKeySQGNXGMCNHMVNM-YBEGLDIGSA-N
XLogP2.00
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.00
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': '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-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126224780
methyl 4-[(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126384964
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
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
ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 2884910
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
methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126271906
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 126050475
(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126215902
2-[2-ethoxy-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126230078
ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5345689

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 126054762) is 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is SQGNXGMCNHMVNM-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H20N2O9/c1-3-33-18-11-13(4-9-17(18)34-12-19(26)27)10-16-20(28)24-23(31)25(21(16)29)15-7-5-14(6-8-15)22(30)32-2/h4-11H,3,12H2,1-2H3,(H,26,27)(H,24,28,31)/b16-10-.
What are the key properties of 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 468.42 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126054762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).