methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C23H22N2O7 — CID 168562282

About methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562282) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• PubChem CID: 168562282
• Molecular Formula: C23H22N2O7
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.14
• IUPAC Name: methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(Nc2cccc(C(=O)c3ccc4c(c3)OCCO4)c2)C(=O)N(CCO)C1
• InChI: InChI=1S/C23H22N2O7/c1-30-23(29)17-13-25(7-8-26)22(28)20(17)24-16-4-2-3-14(11-16)21(27)15-5-6-18-19(12-15)32-10-9-31-18/h2-6,11-12,24,26H,7-10,13H2,1H3
• InChIKey: NHXKZHYHBJPERZ-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The IUPAC name of methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562282) is methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(C(=O)c3ccc4c(c3)OCCO4)c2)C(=O)N(CCO)C1.

What is the InChIKey of methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The InChIKey is NHXKZHYHBJPERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-30-23(29)17-13-25(7-8-26)22(28)20(17)24-16-4-2-3-14(11-16)21(27)15-5-6-18-19(12-15)32-10-9-31-18/h2-6,11-12,24,26H,7-10,13H2,1H3.

What are the key properties of methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).