N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

C26H29NO6 — CID 34444665

About N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 34444665) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
• PubChem CID: 34444665
• Molecular Formula: C26H29NO6
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.20
• IUPAC Name: N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
• SMILES: CCOc1cc2c(cc1CNC(=O)CCc1c(C)c3ccc(OC)cc3oc1=O)O[C@@H](C)C2
• InChI: InChI=1S/C26H29NO6/c1-5-31-22-11-17-10-15(2)32-23(17)12-18(22)14-27-25(28)9-8-21-16(3)20-7-6-19(30-4)13-24(20)33-26(21)29/h6-7,11-13,15H,5,8-10,14H2,1-4H3,(H,27,28)/t15-/m0/s1
• InChIKey: GRNNWYKONNAVSY-HNNXBMFYSA-N
• XLogP: 4.08
• TPSA: 87.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?

The IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 34444665) is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

What is the SMILES notation for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?

The canonical SMILES for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is CCOc1cc2c(cc1CNC(=O)CCc1c(C)c3ccc(OC)cc3oc1=O)O[C@@H](C)C2.

What is the InChIKey of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?

The InChIKey is GRNNWYKONNAVSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-5-31-22-11-17-10-15(2)32-23(17)12-18(22)14-27-25(28)9-8-21-16(3)20-7-6-19(30-4)13-24(20)33-26(21)29/h6-7,11-13,15H,5,8-10,14H2,1-4H3,(H,27,28)/t15-/m0/s1.

What are the key properties of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 451.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 34444665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).