2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

C27H22ClN3O3 — CID 137106069

About 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (PubChem CID 137106069) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• PubChem CID: 137106069
• Molecular Formula: C27H22ClN3O3
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.13
• IUPAC Name: 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• SMILES: O=C(Cc1ccc(Cl)cc1)Nc1nc2c(nc1-c1ccc(O)cc1)-c1ccc(CO)cc1CC2
• InChI: InChI=1S/C27H22ClN3O3/c28-20-7-1-16(2-8-20)14-24(34)30-27-25(18-4-9-21(33)10-5-18)31-26-22-11-3-17(15-32)13-19(22)6-12-23(26)29-27/h1-5,7-11,13,32-33H,6,12,14-15H2,(H,29,30,34)
• InChIKey: NBQMIRRUYZQNCL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (CID 137106069) is 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is O=C(Cc1ccc(Cl)cc1)Nc1nc2c(nc1-c1ccc(O)cc1)-c1ccc(CO)cc1CC2.

What is the InChIKey of 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The InChIKey is NBQMIRRUYZQNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c28-20-7-1-16(2-8-20)14-24(34)30-27-25(18-4-9-21(33)10-5-18)31-26-22-11-3-17(15-32)13-19(22)6-12-23(26)29-27/h1-5,7-11,13,32-33H,6,12,14-15H2,(H,29,30,34).

What are the key properties of 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide has a molecular weight of 471.94 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[8-(hydroxymethyl)-2-(4-hydroxyphenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is sourced from PubChem (CID 137106069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).