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

C26H20N2O6 — CID 1354274

IUPAC3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O
InChIInChI=1S/C26H20N2O6/c1-16-5-2-3-8-22(16)28-24(30)21(23(29)27-26(28)33)14-17-9-11-20(12-10-17)34-15-18-6-4-7-19(13-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33)
InChIKeyRYCBWKLFBLPJPU-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.94
Rot. Bonds6

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

3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 1354274) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID1354274
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O
InChIInChI=1S/C26H20N2O6/c1-16-5-2-3-8-22(16)28-24(30)21(23(29)27-26(28)33)14-17-9-11-20(12-10-17)34-15-18-6-4-7-19(13-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33)
InChIKeyRYCBWKLFBLPJPU-UHFFFAOYSA-N
XLogP3.94
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.94
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'}

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Related Compounds

3-[[4-[[1-(3-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1334952
3-[[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2918409
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
3-[[4-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2889085
(5E)-1-(2-methylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21377556
propan-2-yl 2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193321
3-[[3-[(E)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 6513736
4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1368300
3-[5-[[4-[(4-carboxyphenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963454
3-[[4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126202491
4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 21377929
[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate
CID 3885051

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 1354274) is 3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O.
What is the InChIKey of 3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is RYCBWKLFBLPJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-16-5-2-3-8-22(16)28-24(30)21(23(29)27-26(28)33)14-17-9-11-20(12-10-17)34-15-18-6-4-7-19(13-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33).
What are the key properties of 3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 456.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 1354274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).