2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

C28H22BrN3O2 — CID 140639397

About 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (PubChem CID 140639397) has the molecular formula C28H22BrN3O2 and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• PubChem CID: 140639397
• Molecular Formula: C28H22BrN3O2
• Molecular Weight: 512.41 g/mol
• Exact Mass: 511.09
• IUPAC Name: 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• SMILES: O=C(Cc1ccc(Br)cc1)Nc1nc2c(nc1/C=C/c1ccccc1)-c1ccc(O)cc1CC2
• InChI: InChI=1S/C28H22BrN3O2/c29-21-10-6-19(7-11-21)16-26(34)32-28-25(14-8-18-4-2-1-3-5-18)30-27-23-13-12-22(33)17-20(23)9-15-24(27)31-28/h1-8,10-14,17,33H,9,15-16H2,(H,31,32,34)/b14-8+
• InChIKey: BJHBHVCESQNWSD-RIYZIHGNSA-N
• XLogP: 6.06
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The IUPAC name of 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (CID 140639397) is 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

What is the SMILES notation for 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The canonical SMILES for 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is O=C(Cc1ccc(Br)cc1)Nc1nc2c(nc1/C=C/c1ccccc1)-c1ccc(O)cc1CC2.

What is the InChIKey of 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The InChIKey is BJHBHVCESQNWSD-RIYZIHGNSA-N. The full InChI is InChI=1S/C28H22BrN3O2/c29-21-10-6-19(7-11-21)16-26(34)32-28-25(14-8-18-4-2-1-3-5-18)30-27-23-13-12-22(33)17-20(23)9-15-24(27)31-28/h1-8,10-14,17,33H,9,15-16H2,(H,31,32,34)/b14-8+.

What are the key properties of 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide has a molecular weight of 512.41 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[8-hydroxy-2-[(E)-2-phenylethenyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is sourced from PubChem (CID 140639397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).