N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

C24H18Cl2N4O5 — CID 17116757

About N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17116757) has the molecular formula C24H18Cl2N4O5 and a molecular weight of 513.34 g/mol. Its IUPAC name is N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17116757
• Molecular Formula: C24H18Cl2N4O5
• Molecular Weight: 513.34 g/mol
• Exact Mass: 512.07
• IUPAC Name: N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H18Cl2N4O5/c25-16-3-6-22-19(13-16)28-24(35-22)15-1-4-17(26)18(11-15)27-23(31)14-2-5-20(21(12-14)30(32)33)29-7-9-34-10-8-29/h1-6,11-13H,7-10H2,(H,27,31)
• InChIKey: FEEJSYKBJQKJAH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17116757) is N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is FEEJSYKBJQKJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O5/c25-16-3-6-22-19(13-16)28-24(35-22)15-1-4-17(26)18(11-15)27-23(31)14-2-5-20(21(12-14)30(32)33)29-7-9-34-10-8-29/h1-6,11-13H,7-10H2,(H,27,31).

What are the key properties of N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 513.34 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17116757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).