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

C22H20N2O7 — CID 126250611

IUPAC(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1O[C@H](C)C(=O)O
InChIInChI=1S/C22H20N2O7/c1-12-7-4-5-9-16(12)24-20(26)15(19(25)23-22(24)29)11-14-8-6-10-17(30-3)18(14)31-13(2)21(27)28/h4-11,13H,1-3H3,(H,27,28)(H,23,25,29)/b15-11+/t13-/m1/s1
InChIKeyCPBJEOOQFMYMGO-WDGDVPDHSA-N
MW424.41 g/mol
LogP2.52
Rot. Bonds6

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

(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126250611) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is (2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID126250611
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1O[C@H](C)C(=O)O
InChIInChI=1S/C22H20N2O7/c1-12-7-4-5-9-16(12)24-20(26)15(19(25)23-22(24)29)11-14-8-6-10-17(30-3)18(14)31-13(2)21(27)28/h4-11,13H,1-3H3,(H,27,28)(H,23,25,29)/b15-11+/t13-/m1/s1
InChIKeyCPBJEOOQFMYMGO-WDGDVPDHSA-N
XLogP2.52
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.52
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

(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 126238719
(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126260392
(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126226874
(2S)-2-[2-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259727
(5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227321
(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126199953
(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126244943
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016018
(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-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126238310
(2R)-2-[2-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197009
(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2201859

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (CID 126250611) is (2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-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-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is CPBJEOOQFMYMGO-WDGDVPDHSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-12-7-4-5-9-16(12)24-20(26)15(19(25)23-22(24)29)11-14-8-6-10-17(30-3)18(14)31-13(2)21(27)28/h4-11,13H,1-3H3,(H,27,28)(H,23,25,29)/b15-11+/t13-/m1/s1.
What are the key properties of (2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 424.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126250611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).