4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C33H25ClN2O8 — CID 126080052

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

4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126080052) has the molecular formula C33H25ClN2O8 and a molecular weight of 613.02 g/mol. Its IUPAC name is 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126080052
• Molecular Formula: C33H25ClN2O8
• Molecular Weight: 613.02 g/mol
• Exact Mass: 612.13
• IUPAC Name: 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H25ClN2O8/c1-42-28-17-22(16-27(34)29(28)44-19-21-7-9-23(10-8-21)32(39)40)15-26-30(37)35-33(41)36(31(26)38)24-11-13-25(14-12-24)43-18-20-5-3-2-4-6-20/h2-17H,18-19H2,1H3,(H,39,40)(H,35,37,41)/b26-15+
• InChIKey: RCJIASVXTOQWMV-CVKSISIWSA-N
• XLogP: 5.87
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.02
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 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) is 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is RCJIASVXTOQWMV-CVKSISIWSA-N. The full InChI is InChI=1S/C33H25ClN2O8/c1-42-28-17-22(16-27(34)29(28)44-19-21-7-9-23(10-8-21)32(39)40)15-26-30(37)35-33(41)36(31(26)38)24-11-13-25(14-12-24)43-18-20-5-3-2-4-6-20/h2-17H,18-19H2,1H3,(H,39,40)(H,35,37,41)/b26-15+.

What are the key properties of 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 613.02 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126080052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).