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

C21H18N2O7 — CID 126195548

IUPAC(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3O[C@@H](C)C(=O)O)C2=O)cc1
InChIInChI=1S/C21H18N2O7/c1-12(20(26)27)30-17-6-4-3-5-13(17)11-16-18(24)22-21(28)23(19(16)25)14-7-9-15(29-2)10-8-14/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/b16-11+/t12-/m0/s1
InChIKeyPFNBEOBLELQQOJ-JASJWYONSA-N
MW410.38 g/mol
LogP2.21
Rot. Bonds6

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

(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126195548) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is (2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID126195548
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3O[C@@H](C)C(=O)O)C2=O)cc1
InChIInChI=1S/C21H18N2O7/c1-12(20(26)27)30-17-6-4-3-5-13(17)11-16-18(24)22-21(28)23(19(16)25)14-7-9-15(29-2)10-8-14/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/b16-11+/t12-/m0/s1
InChIKeyPFNBEOBLELQQOJ-JASJWYONSA-N
XLogP2.21
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.21
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

(2R)-2-[2-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197009
(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126260392
(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-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 126238719
2-[4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 5350434
(5E)-1-(4-methoxyphenyl)-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2241802
(2R)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126198873
(2S)-2-[2-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259727
2-[2-[(Z)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 171982255
2-[2-[[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3496540
(2R)-2-[2-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 126196697
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (CID 126195548) is (2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(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\c3ccccc3O[C@@H](C)C(=O)O)C2=O)cc1.
What is the InChIKey of (2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is PFNBEOBLELQQOJ-JASJWYONSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-12(20(26)27)30-17-6-4-3-5-13(17)11-16-18(24)22-21(28)23(19(16)25)14-7-9-15(29-2)10-8-14/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/b16-11+/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?
(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 410.38 g/mol, XLogP of 2.21, 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-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126195548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).