N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C25H15Cl3N4O7 — CID 126266906

About N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126266906) has the molecular formula C25H15Cl3N4O7 and a molecular weight of 589.78 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126266906
• Molecular Formula: C25H15Cl3N4O7
• Molecular Weight: 589.78 g/mol
• Exact Mass: 588.00
• IUPAC Name: N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: O=C(COc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl)Nc1ccccc1Cl
• InChI: InChI=1S/C25H15Cl3N4O7/c26-17-6-1-2-7-20(17)29-21(33)12-39-22-18(27)9-13(10-19(22)28)8-16-23(34)30-25(36)31(24(16)35)14-4-3-5-15(11-14)32(37)38/h1-11H,12H2,(H,29,33)(H,30,34,36)/b16-8-
• InChIKey: VNPVBUKYZFKJCM-PXNMLYILSA-N
• XLogP: 5.24
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	5.24
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126266906) is N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is O=C(COc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl)Nc1ccccc1Cl.

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

The InChIKey is VNPVBUKYZFKJCM-PXNMLYILSA-N. The full InChI is InChI=1S/C25H15Cl3N4O7/c26-17-6-1-2-7-20(17)29-21(33)12-39-22-18(27)9-13(10-19(22)28)8-16-23(34)30-25(36)31(24(16)35)14-4-3-5-15(11-14)32(37)38/h1-11H,12H2,(H,29,33)(H,30,34,36)/b16-8-.

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

N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 589.78 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126266906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).