5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

C26H21Cl4N3O4 — CID 58176440

About 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 58176440) has the molecular formula C26H21Cl4N3O4 and a molecular weight of 581.28 g/mol. Its IUPAC name is 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
• PubChem CID: 58176440
• Molecular Formula: C26H21Cl4N3O4
• Molecular Weight: 581.28 g/mol
• Exact Mass: 579.03
• IUPAC Name: 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
• SMILES: CCOCCOc1ccc(Cl)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O
• InChI: InChI=1S/C26H21Cl4N3O4/c1-2-36-9-10-37-21-8-7-14(27)11-17(21)25(34)33-24-26(35)31-20-6-4-3-5-16(20)23(32-24)22-18(29)12-15(28)13-19(22)30/h3-8,11-13,24H,2,9-10H2,1H3,(H,31,35)(H,33,34)
• InChIKey: XZBFZGXCERYYRO-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.28
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?

The IUPAC name of 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide (CID 58176440) is 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide.

What is the SMILES notation for 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?

The canonical SMILES for 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide is CCOCCOc1ccc(Cl)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O.

What is the InChIKey of 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?

The InChIKey is XZBFZGXCERYYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl4N3O4/c1-2-36-9-10-37-21-8-7-14(27)11-17(21)25(34)33-24-26(35)31-20-6-4-3-5-16(20)23(32-24)22-18(29)12-15(28)13-19(22)30/h3-8,11-13,24H,2,9-10H2,1H3,(H,31,35)(H,33,34).

What are the key properties of 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?

5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide has a molecular weight of 581.28 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(2-ethoxyethoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 58176440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).