N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide

C24H31NO4 — CID 124963177

About N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide

N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide (PubChem CID 124963177) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide
• PubChem CID: 124963177
• Molecular Formula: C24H31NO4
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.23
• IUPAC Name: N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide
• SMILES: CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)NC(CO)CO)ccc3O2)cc1
• InChI: InChI=1S/C24H31NO4/c1-16(2)19-7-4-17(5-8-19)12-24(3)13-20-10-18(6-9-22(20)29-24)11-23(28)25-21(14-26)15-27/h4-10,16,21,26-27H,11-15H2,1-3H3,(H,25,28)/t24-/m0/s1
• InChIKey: HOHCMUYDNZSAKZ-DEOSSOPVSA-N
• XLogP: 2.76
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide?

The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide (CID 124963177) is N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide.

What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide?

The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide is CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)NC(CO)CO)ccc3O2)cc1.

What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide?

The InChIKey is HOHCMUYDNZSAKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31NO4/c1-16(2)19-7-4-17(5-8-19)12-24(3)13-20-10-18(6-9-22(20)29-24)11-23(28)25-21(14-26)15-27/h4-10,16,21,26-27H,11-15H2,1-3H3,(H,25,28)/t24-/m0/s1.

What are the key properties of N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide?

N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 124963177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).