4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide

C41H42ClN5O7 — CID 90722092

About 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide

4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide (PubChem CID 90722092) has the molecular formula C41H42ClN5O7 and a molecular weight of 752.27 g/mol. Its IUPAC name is 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide
• PubChem CID: 90722092
• Molecular Formula: C41H42ClN5O7
• Molecular Weight: 752.27 g/mol
• Exact Mass: 751.28
• IUPAC Name: 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide
• SMILES: CCCCCCCCNC(=O)c1ccc(NC(=O)C(C(=O)c2noc3ccc4ccccc4c23)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c(Cl)c1
• InChI: InChI=1S/C41H42ClN5O7/c1-3-5-6-7-8-14-23-43-37(49)28-19-21-31(30(42)24-28)44-38(50)35(36(48)34-33-29-18-13-12-17-27(29)20-22-32(33)54-45-34)47-39(51)40(53-4-2)46(41(47)52)25-26-15-10-9-11-16-26/h9-13,15-22,24,35,51H,3-8,14,23,25H2,1-2H3,(H,43,49)(H,44,50)
• InChIKey: DQDYJEUBSCHWDL-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 157.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.27
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide?

The IUPAC name of 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide (CID 90722092) is 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide.

What is the SMILES notation for 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide?

The canonical SMILES for 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide is CCCCCCCCNC(=O)c1ccc(NC(=O)C(C(=O)c2noc3ccc4ccccc4c23)n2c(O)c(OCC)n(Cc3ccccc3)c2=O)c(Cl)c1.

What is the InChIKey of 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide?

The InChIKey is DQDYJEUBSCHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClN5O7/c1-3-5-6-7-8-14-23-43-37(49)28-19-21-31(30(42)24-28)44-38(50)35(36(48)34-33-29-18-13-12-17-27(29)20-22-32(33)54-45-34)47-39(51)40(53-4-2)46(41(47)52)25-26-15-10-9-11-16-26/h9-13,15-22,24,35,51H,3-8,14,23,25H2,1-2H3,(H,43,49)(H,44,50).

What are the key properties of 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide?

4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide has a molecular weight of 752.27 g/mol, XLogP of 7.90, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-benzo[e][1,2]benzoxazol-1-yl-2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-oxopropanoyl]amino]-3-chloro-N-octylbenzamide is sourced from PubChem (CID 90722092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).