methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate

C23H22N2O7 — CID 2266618

IUPACmethyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC
InChIInChI=1S/C23H22N2O7/c1-13-7-14(2)9-16(8-13)25-22(28)17(21(27)24-23(25)29)10-15-5-6-18(19(11-15)30-3)32-12-20(26)31-4/h5-11H,12H2,1-4H3,(H,24,27,29)/b17-10+
InChIKeyISWZAVBRKAJQAP-LICLKQGHSA-N
MW438.44 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate

methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 2266618) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID2266618
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Namemethyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC
InChIInChI=1S/C23H22N2O7/c1-13-7-14(2)9-16(8-13)25-22(28)17(21(27)24-23(25)29)10-15-5-6-18(19(11-15)30-3)32-12-20(26)31-4/h5-11H,12H2,1-4H3,(H,24,27,29)/b17-10+
InChIKeyISWZAVBRKAJQAP-LICLKQGHSA-N
XLogP2.53
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1359908
methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2241984
ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5345689
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042
methyl 2-[4-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2879178
2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 74017117
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5441940
1-(3,5-dimethylphenyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323569
methyl 2-[4-[[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1358016
N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126270878
(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044631

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 2266618) is methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC.
What is the InChIKey of methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is ISWZAVBRKAJQAP-LICLKQGHSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-13-7-14(2)9-16(8-13)25-22(28)17(21(27)24-23(25)29)10-15-5-6-18(19(11-15)30-3)32-12-20(26)31-4/h5-11H,12H2,1-4H3,(H,24,27,29)/b17-10+.
What are the key properties of methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 438.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 2266618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).