N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C21H25NO5 — CID 94452060

About N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 94452060) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 94452060
• Molecular Formula: C21H25NO5
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.17
• IUPAC Name: N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NC[C@H](O)COc2ccccc2)oc2c1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C21H25NO5/c1-13-18-16(24)9-21(2,3)10-17(18)27-19(13)20(25)22-11-14(23)12-26-15-7-5-4-6-8-15/h4-8,14,23H,9-12H2,1-3H3,(H,22,25)/t14-/m0/s1
• InChIKey: HVZAIIRCHQUHKM-AWEZNQCLSA-N
• XLogP: 2.91
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 94452060) is N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC[C@H](O)COc2ccccc2)oc2c1C(=O)CC(C)(C)C2.

What is the InChIKey of N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is HVZAIIRCHQUHKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25NO5/c1-13-18-16(24)9-21(2,3)10-17(18)27-19(13)20(25)22-11-14(23)12-26-15-7-5-4-6-8-15/h4-8,14,23H,9-12H2,1-3H3,(H,22,25)/t14-/m0/s1.

What are the key properties of N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?

N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 371.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-hydroxy-3-phenoxypropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 94452060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).