2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide

C28H27ClN2O4 — CID 1006842

About 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide

2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 1006842) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 1006842
• Molecular Formula: C28H27ClN2O4
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.17
• IUPAC Name: 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(Cl)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C28H27ClN2O4/c1-16-5-2-6-18(13-16)30-25(34)15-35-24-12-11-17(29)14-19(24)26-27-20(7-3-9-22(27)32)31-21-8-4-10-23(33)28(21)26/h2,5-6,11-14,26,31H,3-4,7-10,15H2,1H3,(H,30,34)
• InChIKey: VHIWAEQEPWQZOM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide (CID 1006842) is 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(Cl)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1.

What is the InChIKey of 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide?

The InChIKey is VHIWAEQEPWQZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-16-5-2-6-18(13-16)30-25(34)15-35-24-12-11-17(29)14-19(24)26-27-20(7-3-9-22(27)32)31-21-8-4-10-23(33)28(21)26/h2,5-6,11-14,26,31H,3-4,7-10,15H2,1H3,(H,30,34).

What are the key properties of 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide?

2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 490.99 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 1006842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).