[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C25H23NO5 — CID 7861454

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861454) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 7861454
• Molecular Formula: C25H23NO5
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.16
• IUPAC Name: [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@H]2COc3ccccc3O2)c2ccccc2)c1
• InChI: InChI=1S/C25H23NO5/c1-16-12-13-17(2)19(14-16)26-24(27)23(18-8-4-3-5-9-18)31-25(28)22-15-29-20-10-6-7-11-21(20)30-22/h3-14,22-23H,15H2,1-2H3,(H,26,27)/t22-,23+/m1/s1
• InChIKey: PKJIKPPRLYVUDX-PKTZIBPZSA-N
• XLogP: 4.37
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861454) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@H]2COc3ccccc3O2)c2ccccc2)c1.

What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is PKJIKPPRLYVUDX-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H23NO5/c1-16-12-13-17(2)19(14-16)26-24(27)23(18-8-4-3-5-9-18)31-25(28)22-15-29-20-10-6-7-11-21(20)30-22/h3-14,22-23H,15H2,1-2H3,(H,26,27)/t22-,23+/m1/s1.

What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).