2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide

C21H16Cl3NO4 — CID 3833014

About 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide

2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 3833014) has the molecular formula C21H16Cl3NO4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 3833014
• Molecular Formula: C21H16Cl3NO4
• Molecular Weight: 452.72 g/mol
• Exact Mass: 451.01
• IUPAC Name: 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: Cc1cc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c2c3c(c(=O)oc2c1)CCC3
• InChI: InChI=1S/C21H16Cl3NO4/c1-10-5-17(20-11-3-2-4-12(11)21(27)29-18(20)6-10)28-9-19(26)25-16-8-14(23)13(22)7-15(16)24/h5-8H,2-4,9H2,1H3,(H,25,26)
• InChIKey: MPMBQLWAWDBEPD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide (CID 3833014) is 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide?

The canonical SMILES for 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide is Cc1cc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c2c3c(c(=O)oc2c1)CCC3.

What is the InChIKey of 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide?

The InChIKey is MPMBQLWAWDBEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3NO4/c1-10-5-17(20-11-3-2-4-12(11)21(27)29-18(20)6-10)28-9-19(26)25-16-8-14(23)13(22)7-15(16)24/h5-8H,2-4,9H2,1H3,(H,25,26).

What are the key properties of 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide?

2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 452.72 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 3833014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).