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

C25H24N2O7 — CID 2281523

IUPAC2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C25H24N2O7/c1-4-8-17-11-15(13-20(33-3)22(17)34-14-21(28)29)12-18-23(30)26-25(32)27(24(18)31)19-10-7-6-9-16(19)5-2/h4,6-7,9-13H,1,5,8,14H2,2-3H3,(H,28,29)(H,26,30,32)/b18-12-
InChIKeyQSGLUFFYVLHCRO-PDGQHHTCSA-N
MW464.47 g/mol
LogP3.12
Rot. Bonds9

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

2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid (PubChem CID 2281523) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
PubChem CID2281523
Molecular FormulaC25H24N2O7
Molecular Weight464.47 g/mol
Exact Mass464.16
IUPAC Name2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)O
InChIInChI=1S/C25H24N2O7/c1-4-8-17-11-15(13-20(33-3)22(17)34-14-21(28)29)12-18-23(30)26-25(32)27(24(18)31)19-10-7-6-9-16(19)5-2/h4,6-7,9-13H,1,5,8,14H2,2-3H3,(H,28,29)(H,26,30,32)/b18-12-
InChIKeyQSGLUFFYVLHCRO-PDGQHHTCSA-N
XLogP3.12
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.12
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

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Related Compounds

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
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350532
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
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126238634
2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126048322
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126073971
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377901
(5E)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126070336
2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetic acid
CID 124549177
3-[(5E)-5-[[4-(carboxymethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 6106177
(5E)-1-(3,4-dimethylphenyl)-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126079624
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The IUPAC name of 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) is 2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid is C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
The InChIKey is QSGLUFFYVLHCRO-PDGQHHTCSA-N. The full InChI is InChI=1S/C25H24N2O7/c1-4-8-17-11-15(13-20(33-3)22(17)34-14-21(28)29)12-18-23(30)26-25(32)27(24(18)31)19-10-7-6-9-16(19)5-2/h4,6-7,9-13H,1,5,8,14H2,2-3H3,(H,28,29)(H,26,30,32)/b18-12-.
What are the key properties of 2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid?
2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 464.47 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 2281523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).