2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

C21H22N2O6 — CID 1325180

IUPAC2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1
InChIInChI=1S/C21H22N2O6/c24-18(25)13-29-16-8-6-15(7-9-16)12-17-19(26)22-21(28)23(20(17)27)11-10-14-4-2-1-3-5-14/h4,6-9,12H,1-3,5,10-11,13H2,(H,24,25)(H,22,26,28)/b17-12+
InChIKeyFWHAMCWARVBIQQ-SFQUDFHCSA-N
MW398.42 g/mol
LogP2.50
Rot. Bonds7

About 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 1325180) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID1325180
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1
InChIInChI=1S/C21H22N2O6/c24-18(25)13-29-16-8-6-15(7-9-16)12-17-19(26)22-21(28)23(20(17)27)11-10-14-4-2-1-3-5-14/h4,6-9,12H,1-3,5,10-11,13H2,(H,24,25)(H,22,26,28)/b17-12+
InChIKeyFWHAMCWARVBIQQ-SFQUDFHCSA-N
XLogP2.50
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[4-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1332850
1-[2-(cyclohexen-1-yl)ethyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3299599
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione
CID 1325526
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-[2-(cyclohexen-1-yl)ethyl]-1,3-diazinane-2,4,6-trione
CID 2920006
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3566231
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068347
2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1036261
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1142753
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066014
2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1385940

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 1325180) is 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1.
What is the InChIKey of 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is FWHAMCWARVBIQQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-18(25)13-29-16-8-6-15(7-9-16)12-17-19(26)22-21(28)23(20(17)27)11-10-14-4-2-1-3-5-14/h4,6-9,12H,1-3,5,10-11,13H2,(H,24,25)(H,22,26,28)/b17-12+.
What are the key properties of 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 398.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 1325180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).