2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide

C20H17BrN2O4 — CID 90551222

About 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide

2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide (PubChem CID 90551222) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide
• PubChem CID: 90551222
• Molecular Formula: C20H17BrN2O4
• Molecular Weight: 429.27 g/mol
• Exact Mass: 428.04
• IUPAC Name: 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide
• SMILES: COc1ccc(Br)c(C(=O)NCC#Cc2ccc(N3CCOC3=O)cc2)c1
• InChI: InChI=1S/C20H17BrN2O4/c1-26-16-8-9-18(21)17(13-16)19(24)22-10-2-3-14-4-6-15(7-5-14)23-11-12-27-20(23)25/h4-9,13H,10-12H2,1H3,(H,22,24)
• InChIKey: DLLBLYAHGNQLBG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.27
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide?

The IUPAC name of 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide (CID 90551222) is 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide.

What is the SMILES notation for 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide?

The canonical SMILES for 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide is COc1ccc(Br)c(C(=O)NCC#Cc2ccc(N3CCOC3=O)cc2)c1.

What is the InChIKey of 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide?

The InChIKey is DLLBLYAHGNQLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c1-26-16-8-9-18(21)17(13-16)19(24)22-10-2-3-14-4-6-15(7-5-14)23-11-12-27-20(23)25/h4-9,13H,10-12H2,1H3,(H,22,24).

What are the key properties of 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide?

2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 429.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 90551222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).