2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide

C33H26ClN3O6 — CID 126258010

About 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126258010) has the molecular formula C33H26ClN3O6 and a molecular weight of 596.04 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126258010
• Molecular Formula: C33H26ClN3O6
• Molecular Weight: 596.04 g/mol
• Exact Mass: 595.15
• IUPAC Name: 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O
• InChI: InChI=1S/C33H26ClN3O6/c1-21-7-5-6-10-28(21)35-30(38)20-43-29-16-11-24(34)17-23(29)18-27-31(39)36-33(41)37(32(27)40)25-12-14-26(15-13-25)42-19-22-8-3-2-4-9-22/h2-18H,19-20H2,1H3,(H,35,38)(H,36,39,41)/b27-18-
• InChIKey: BWOCVGLEKXDDLT-IMRQLAEWSA-N
• XLogP: 5.91
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.04
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126258010) is 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O.

What is the InChIKey of 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is BWOCVGLEKXDDLT-IMRQLAEWSA-N. The full InChI is InChI=1S/C33H26ClN3O6/c1-21-7-5-6-10-28(21)35-30(38)20-43-29-16-11-24(34)17-23(29)18-27-31(39)36-33(41)37(32(27)40)25-12-14-26(15-13-25)42-19-22-8-3-2-4-9-22/h2-18H,19-20H2,1H3,(H,35,38)(H,36,39,41)/b27-18-.

What are the key properties of 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide?

2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 596.04 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126258010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).