2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid

C23H22N2O7 — CID 1369042

IUPAC2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C23H22N2O7/c1-4-31-19-11-15(5-6-18(19)32-12-20(26)27)10-17-21(28)24-23(30)25(22(17)29)16-8-13(2)7-14(3)9-16/h5-11H,4,12H2,1-3H3,(H,26,27)(H,24,28,30)/b17-10-
InChIKeyZUHRVYAWPXDFBD-YVLHZVERSA-N
MW438.44 g/mol
LogP2.83
Rot. Bonds7

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

2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 1369042) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
PubChem CID1369042
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C23H22N2O7/c1-4-31-19-11-15(5-6-18(19)32-12-20(26)27)10-17-21(28)24-23(30)25(22(17)29)16-8-13(2)7-14(3)9-16/h5-11H,4,12H2,1-3H3,(H,26,27)(H,24,28,30)/b17-10-
InChIKeyZUHRVYAWPXDFBD-YVLHZVERSA-N
XLogP2.83
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 74017117
2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126054762
(5Z)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2267219
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2266618
ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 2884910
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 56693797
2-[2-chloro-4-[(Z)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2282280
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
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
1-(3,5-dimethylphenyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (CID 1369042) is 2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is ZUHRVYAWPXDFBD-YVLHZVERSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-4-31-19-11-15(5-6-18(19)32-12-20(26)27)10-17-21(28)24-23(30)25(22(17)29)16-8-13(2)7-14(3)9-16/h5-11H,4,12H2,1-3H3,(H,26,27)(H,24,28,30)/b17-10-.
What are the key properties of 2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 438.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 1369042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).