(3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H23NO5 — CID 42449760

About (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42449760) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 42449760
• Molecular Formula: C26H23NO5
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.16
• IUPAC Name: (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)[C@@H]1COc3ccccc3O1)O2
• InChI: InChI=1S/C26H23NO5/c1-16(28)20-6-2-3-7-21(20)17-10-11-22-18(12-17)13-19(31-22)14-27-26(29)25-15-30-23-8-4-5-9-24(23)32-25/h2-12,19,25H,13-15H2,1H3,(H,27,29)/t19-,25+/m1/s1
• InChIKey: YXDWZJKBKRQCMR-CLOONOSVSA-N
• XLogP: 3.82
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42449760) is (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)[C@@H]1COc3ccccc3O1)O2.

What is the InChIKey of (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is YXDWZJKBKRQCMR-CLOONOSVSA-N. The full InChI is InChI=1S/C26H23NO5/c1-16(28)20-6-2-3-7-21(20)17-10-11-22-18(12-17)13-19(31-22)14-27-26(29)25-15-30-23-8-4-5-9-24(23)32-25/h2-12,19,25H,13-15H2,1H3,(H,27,29)/t19-,25+/m1/s1.

What are the key properties of (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42449760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).