[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C22H24ClNO5 — CID 8654925

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 8654925) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

• Compound Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
• PubChem CID: 8654925
• Molecular Formula: C22H24ClNO5
• Molecular Weight: 417.89 g/mol
• Exact Mass: 417.13
• IUPAC Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
• SMILES: Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCCCO2
• InChI: InChI=1S/C22H24ClNO5/c1-13(2)16-7-4-6-14(3)20(16)24-19(25)12-29-22(26)15-10-17(23)21-18(11-15)27-8-5-9-28-21/h4,6-7,10-11,13H,5,8-9,12H2,1-3H3,(H,24,25)
• InChIKey: ZHHZXKSNDMIEMM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.89
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?

The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 8654925) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?

The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCCCO2.

What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?

The InChIKey is ZHHZXKSNDMIEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-13(2)16-7-4-6-14(3)20(16)24-19(25)12-29-22(26)15-10-17(23)21-18(11-15)27-8-5-9-28-21/h4,6-7,10-11,13H,5,8-9,12H2,1-3H3,(H,24,25).

What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 417.89 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 8654925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).