N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide

C19H13Cl2N3O5 — CID 53305384

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

N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 53305384) has the molecular formula C19H13Cl2N3O5 and a molecular weight of 434.24 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 53305384
• Molecular Formula: C19H13Cl2N3O5
• Molecular Weight: 434.24 g/mol
• Exact Mass: 433.02
• IUPAC Name: N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• SMILES: O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H13Cl2N3O5/c20-11-3-6-15(14(21)8-11)22-16(25)9-29-12-4-1-10(2-5-12)7-13-17(26)23-19(28)24-18(13)27/h1-8H,9H2,(H,22,25)(H2,23,24,26,27,28)
• InChIKey: HDIFJWFZKDAPPQ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.24
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 53305384) is N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)Nc1ccc(Cl)cc1Cl.

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

The InChIKey is HDIFJWFZKDAPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O5/c20-11-3-6-15(14(21)8-11)22-16(25)9-29-12-4-1-10(2-5-12)7-13-17(26)23-19(28)24-18(13)27/h1-8H,9H2,(H,22,25)(H2,23,24,26,27,28).

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

N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 434.24 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 53305384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).