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

C20H16N2O6 — CID 21377552

IUPAC2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)cc2)C1=O
InChIInChI=1S/C20H16N2O6/c1-12-4-2-3-5-16(12)22-19(26)15(18(25)21-20(22)27)10-13-6-8-14(9-7-13)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,27)/b15-10+
InChIKeyLIVVSZQUFNJMFC-XNTDXEJSSA-N
MW380.36 g/mol
LogP2.12
Rot. Bonds5

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

2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 21377552) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID21377552
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)cc2)C1=O
InChIInChI=1S/C20H16N2O6/c1-12-4-2-3-5-16(12)22-19(26)15(18(25)21-20(22)27)10-13-6-8-14(9-7-13)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,27)/b15-10+
InChIKeyLIVVSZQUFNJMFC-XNTDXEJSSA-N
XLogP2.12
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.12
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1036261
propan-2-yl 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193321
(5E)-1-(2-methylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21377556
3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1354274
2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1385940
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574310
propan-2-yl 2-[4-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126194677
2-[4-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2896795
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1375958
2-[4-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1142753
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126076200
N-phenyl-2-[4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126061941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 21377552) is 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)O)cc2)C1=O.
What is the InChIKey of 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is LIVVSZQUFNJMFC-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-12-4-2-3-5-16(12)22-19(26)15(18(25)21-20(22)27)10-13-6-8-14(9-7-13)28-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)(H,21,25,27)/b15-10+.
What are the key properties of 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 380.36 g/mol, XLogP of 2.12, 5 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-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 21377552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).