(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid

C21H16Cl2N2O7 — CID 126226874

IUPAC(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C21H16Cl2N2O7/c1-10(20(28)29)32-17-11(4-3-5-16(17)31-2)8-13-18(26)24-21(30)25(19(13)27)15-7-6-12(22)9-14(15)23/h3-10H,1-2H3,(H,28,29)(H,24,26,30)/b13-8+/t10-/m0/s1
InChIKeyDDVSTOAXKNHJPC-XNFYSYIQSA-N
MW479.27 g/mol
LogP3.52
Rot. Bonds6

About (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126226874) has the molecular formula C21H16Cl2N2O7 and a molecular weight of 479.27 g/mol. Its IUPAC name is (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126226874
Molecular FormulaC21H16Cl2N2O7
Molecular Weight479.27 g/mol
Exact Mass478.03
IUPAC Name(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C21H16Cl2N2O7/c1-10(20(28)29)32-17-11(4-3-5-16(17)31-2)8-13-18(26)24-21(30)25(19(13)27)15-7-6-12(22)9-14(15)23/h3-10H,1-2H3,(H,28,29)(H,24,26,30)/b13-8+/t10-/m0/s1
InChIKeyDDVSTOAXKNHJPC-XNFYSYIQSA-N
XLogP3.52
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.27
LogP ≤ 53.52
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'}

Analyze (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259727
(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-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
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-(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-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021062
(2S)-2-[2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126238310
(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126195548
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126256010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid (CID 126226874) is (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is DDVSTOAXKNHJPC-XNFYSYIQSA-N. The full InChI is InChI=1S/C21H16Cl2N2O7/c1-10(20(28)29)32-17-11(4-3-5-16(17)31-2)8-13-18(26)24-21(30)25(19(13)27)15-7-6-12(22)9-14(15)23/h3-10H,1-2H3,(H,28,29)(H,24,26,30)/b13-8+/t10-/m0/s1.
What are the key properties of (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 479.27 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126226874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).