2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide

C27H21BrN2O5 — CID 18857223

About 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide

2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide (PubChem CID 18857223) has the molecular formula C27H21BrN2O5 and a molecular weight of 533.38 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
• PubChem CID: 18857223
• Molecular Formula: C27H21BrN2O5
• Molecular Weight: 533.38 g/mol
• Exact Mass: 532.06
• IUPAC Name: 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
• SMILES: Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(OCC(N)=O)cc1)N(c1ccc(Br)cc1)C3=O
• InChI: InChI=1S/C27H21BrN2O5/c1-14-11-20-21(12-15(14)2)35-26-23(25(20)32)24(16-3-9-19(10-4-16)34-13-22(29)31)30(27(26)33)18-7-5-17(28)6-8-18/h3-12,24H,13H2,1-2H3,(H2,29,31)
• InChIKey: SLEZENAXAQTVEP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 102.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.38
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide?

The IUPAC name of 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide (CID 18857223) is 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide is Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(OCC(N)=O)cc1)N(c1ccc(Br)cc1)C3=O.

What is the InChIKey of 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide?

The InChIKey is SLEZENAXAQTVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O5/c1-14-11-20-21(12-15(14)2)35-26-23(25(20)32)24(16-3-9-19(10-4-16)34-13-22(29)31)30(27(26)33)18-7-5-17(28)6-8-18/h3-12,24H,13H2,1-2H3,(H2,29,31).

What are the key properties of 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide?

2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide has a molecular weight of 533.38 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide is sourced from PubChem (CID 18857223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).