ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C23H22N2O8 — CID 5345689

IUPACethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC
InChIInChI=1S/C23H22N2O8/c1-4-32-20(26)13-33-18-10-5-14(12-19(18)31-3)11-17-21(27)24-23(29)25(22(17)28)15-6-8-16(30-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,24,27,29)/b17-11+
InChIKeyCKWOWPXYPWAPBA-GZTJUZNOSA-N
MW454.44 g/mol
LogP2.31
Rot. Bonds8

About ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 5345689) has the molecular formula C23H22N2O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
PubChem CID5345689
Molecular FormulaC23H22N2O8
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Nameethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC
InChIInChI=1S/C23H22N2O8/c1-4-32-20(26)13-33-18-10-5-14(12-19(18)31-3)11-17-21(27)24-23(29)25(22(17)28)15-6-8-16(30-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,24,27,29)/b17-11+
InChIKeyCKWOWPXYPWAPBA-GZTJUZNOSA-N
XLogP2.31
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
2-[2-methoxy-5-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 2170040
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3930343
ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 2884910
methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1359908
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2266618
2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126386947
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6842601
N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126276537
ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 124532514
2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 4036376
ethyl 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 50873072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 5345689) is ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is CKWOWPXYPWAPBA-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H22N2O8/c1-4-32-20(26)13-33-18-10-5-14(12-19(18)31-3)11-17-21(27)24-23(29)25(22(17)28)15-6-8-16(30-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,24,27,29)/b17-11+.
What are the key properties of ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 454.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 5345689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).