(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid

C22H20N2O8 — CID 126260392

IUPAC(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(OC)c3O[C@H](C)C(=O)O)C2=O)cc1
InChIInChI=1S/C22H20N2O8/c1-12(21(27)28)32-18-13(5-4-6-17(18)31-3)11-16-19(25)23-22(29)24(20(16)26)14-7-9-15(30-2)10-8-14/h4-12H,1-3H3,(H,27,28)(H,23,25,29)/b16-11+/t12-/m1/s1
InChIKeyWEIUVNOSXMVZEH-PILJQMSFSA-N
MW440.41 g/mol
LogP2.22
Rot. Bonds7

About (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid

(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126260392) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID126260392
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(OC)c3O[C@H](C)C(=O)O)C2=O)cc1
InChIInChI=1S/C22H20N2O8/c1-12(21(27)28)32-18-13(5-4-6-17(18)31-3)11-16-19(25)23-22(29)24(20(16)26)14-7-9-15(30-2)10-8-14/h4-12H,1-3H3,(H,27,28)(H,23,25,29)/b16-11+/t12-/m1/s1
InChIKeyWEIUVNOSXMVZEH-PILJQMSFSA-N
XLogP2.22
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 126238719
(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126195548
(2S)-2-[2-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259727
(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126244943
(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126250611
(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126226874
2-[4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 5350434
1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2918827
(5Z)-1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323954
(2R)-2-[2-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197009
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1353230
(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2201824

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (CID 126260392) is (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is COc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(OC)c3O[C@H](C)C(=O)O)C2=O)cc1.
What is the InChIKey of (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is WEIUVNOSXMVZEH-PILJQMSFSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-12(21(27)28)32-18-13(5-4-6-17(18)31-3)11-16-19(25)23-22(29)24(20(16)26)14-7-9-15(30-2)10-8-14/h4-12H,1-3H3,(H,27,28)(H,23,25,29)/b16-11+/t12-/m1/s1.
What are the key properties of (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 440.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126260392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).