2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid

C23H19N3O9 — CID 126076687

IUPAC2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C23H19N3O9/c1-3-5-14-8-13(10-18(34-2)20(14)35-12-19(27)28)9-17-21(29)24-23(31)25(22(17)30)15-6-4-7-16(11-15)26(32)33/h3-4,6-11H,1,5,12H2,2H3,(H,27,28)(H,24,29,31)/b17-9+
InChIKeyNXOUYHBNBASOKI-RQZCQDPDSA-N
MW481.42 g/mol
LogP2.46
Rot. Bonds9

About 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid

2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid (PubChem CID 126076687) has the molecular formula C23H19N3O9 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid
PubChem CID126076687
Molecular FormulaC23H19N3O9
Molecular Weight481.42 g/mol
Exact Mass481.11
IUPAC Name2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C23H19N3O9/c1-3-5-14-8-13(10-18(34-2)20(14)35-12-19(27)28)9-17-21(29)24-23(31)25(22(17)30)15-6-4-7-16(11-15)26(32)33/h3-4,6-11H,1,5,12H2,2H3,(H,27,28)(H,24,29,31)/b17-9+
InChIKeyNXOUYHBNBASOKI-RQZCQDPDSA-N
XLogP2.46
TPSA165.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.46
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methoxy-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932915
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126074714
[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126076911
2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 2281523
2-[2-chloro-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126230008
2-[2-chloro-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126055552
(5E)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126084296
(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126077824
2-[2-bromo-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932257
2-[2-chloro-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126224602
2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 124533627
4-[[2-iodo-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126070550

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid (CID 126076687) is 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid?
The InChIKey is NXOUYHBNBASOKI-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H19N3O9/c1-3-5-14-8-13(10-18(34-2)20(14)35-12-19(27)28)9-17-21(29)24-23(31)25(22(17)30)15-6-4-7-16(11-15)26(32)33/h3-4,6-11H,1,5,12H2,2H3,(H,27,28)(H,24,29,31)/b17-9+.
What are the key properties of 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid?
2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 481.42 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 126076687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).