2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C21H20ClN3O6 — CID 3702006

About 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3702006) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 3702006
• Molecular Formula: C21H20ClN3O6
• Molecular Weight: 445.86 g/mol
• Exact Mass: 445.10
• IUPAC Name: 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: COc1ccc(C2C3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3ON2CC(N)=O)cc1O
• InChI: InChI=1S/C21H20ClN3O6/c1-10-3-5-12(8-13(10)22)25-20(28)17-18(11-4-6-15(30-2)14(26)7-11)24(9-16(23)27)31-19(17)21(25)29/h3-8,17-19,26H,9H2,1-2H3,(H2,23,27)
• InChIKey: HQMCJOIEWWPQJT-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 122.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.86
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The IUPAC name of 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3702006) is 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

What is the SMILES notation for 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The canonical SMILES for 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is COc1ccc(C2C3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3ON2CC(N)=O)cc1O.

What is the InChIKey of 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The InChIKey is HQMCJOIEWWPQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-10-3-5-12(8-13(10)22)25-20(28)17-18(11-4-6-15(30-2)14(26)7-11)24(9-16(23)27)31-19(17)21(25)29/h3-8,17-19,26H,9H2,1-2H3,(H2,23,27).

What are the key properties of 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 445.86 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3702006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).