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

C26H20N2O6 — CID 1368300

IUPAC4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O6/c1-16-2-10-20(11-3-16)28-24(30)22(23(29)27-26(28)33)14-17-6-12-21(13-7-17)34-15-18-4-8-19(9-5-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33)
InChIKeyIDLSUAUKYHUEON-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.94
Rot. Bonds6

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

4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 1368300) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID1368300
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O6/c1-16-2-10-20(11-3-16)28-24(30)22(23(29)27-26(28)33)14-17-6-12-21(13-7-17)34-15-18-4-8-19(9-5-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33)
InChIKeyIDLSUAUKYHUEON-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

4-[[4-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 94850981
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 2278759
(5Z)-1-(4-bromophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 92949479
4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126082456
4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126073943
4-[[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1359357
1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695
3-[[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2918409
4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126193665
4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126080052
4-[[2-iodo-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126081390
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 92914499

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 1368300) is 4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1.
What is the InChIKey of 4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is IDLSUAUKYHUEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-16-2-10-20(11-3-16)28-24(30)22(23(29)27-26(28)33)14-17-6-12-21(13-7-17)34-15-18-4-8-19(9-5-18)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33).
What are the key properties of 4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[4-[[1-(4-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 4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 1368300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).