[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C24H21NO5 — CID 2646834

About [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2646834) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• PubChem CID: 2646834
• Molecular Formula: C24H21NO5
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.14
• IUPAC Name: [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• SMILES: Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc3c(c2)OCCO3)c2ccccc2)cc1
• InChI: InChI=1S/C24H21NO5/c1-16-7-10-19(11-8-16)25-23(26)22(17-5-3-2-4-6-17)30-24(27)18-9-12-20-21(15-18)29-14-13-28-20/h2-12,15,22H,13-14H2,1H3,(H,25,26)/t22-/m0/s1
• InChIKey: KYBIFSUEDXKBSJ-QFIPXVFZSA-N
• XLogP: 4.30
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2646834) is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

What is the SMILES notation for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The canonical SMILES for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc3c(c2)OCCO3)c2ccccc2)cc1.

What is the InChIKey of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The InChIKey is KYBIFSUEDXKBSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21NO5/c1-16-7-10-19(11-8-16)25-23(26)22(17-5-3-2-4-6-17)30-24(27)18-9-12-20-21(15-18)29-14-13-28-20/h2-12,15,22H,13-14H2,1H3,(H,25,26)/t22-/m0/s1.

What are the key properties of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2646834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).