2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

C24H29NO6 — CID 8808316

About 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (PubChem CID 8808316) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
• PubChem CID: 8808316
• Molecular Formula: C24H29NO6
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.20
• IUPAC Name: 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
• SMILES: COc1cc(C(C)=O)ccc1OCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C
• InChI: InChI=1S/C24H29NO6/c1-15(2)24(18-7-9-20-22(13-18)30-11-5-10-29-20)25-23(27)14-31-19-8-6-17(16(3)26)12-21(19)28-4/h6-9,12-13,15,24H,5,10-11,14H2,1-4H3,(H,25,27)/t24-/m0/s1
• InChIKey: FDIMFNGZHFTVBJ-DEOSSOPVSA-N
• XLogP: 3.95
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (CID 8808316) is 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is COc1cc(C(C)=O)ccc1OCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C.

What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

The InChIKey is FDIMFNGZHFTVBJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29NO6/c1-15(2)24(18-7-9-20-22(13-18)30-11-5-10-29-20)25-23(27)14-31-19-8-6-17(16(3)26)12-21(19)28-4/h6-9,12-13,15,24H,5,10-11,14H2,1-4H3,(H,25,27)/t24-/m0/s1.

What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide has a molecular weight of 427.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 8808316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).