[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C26H25NO7 — CID 55385394

About [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 55385394) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• PubChem CID: 55385394
• Molecular Formula: C26H25NO7
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.16
• IUPAC Name: [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• SMILES: COc1cc(C(=O)OC(C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc2c1OCCO2
• InChI: InChI=1S/C26H25NO7/c1-17(34-26(29)19-14-22(30-2)24-23(15-19)31-12-13-32-24)25(28)27-20-8-10-21(11-9-20)33-16-18-6-4-3-5-7-18/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,27,28)
• InChIKey: MDYOFVLPGDSUJQ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The IUPAC name of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 55385394) is [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

What is the SMILES notation for [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The canonical SMILES for [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OC(C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc2c1OCCO2.

What is the InChIKey of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The InChIKey is MDYOFVLPGDSUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7/c1-17(34-26(29)19-14-22(30-2)24-23(15-19)31-12-13-32-24)25(28)27-20-8-10-21(11-9-20)33-16-18-6-4-3-5-7-18/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,27,28).

What are the key properties of [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 55385394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).