(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide

C24H29NO5 — CID 9478071

About (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide

(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide (PubChem CID 9478071) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
• PubChem CID: 9478071
• Molecular Formula: C24H29NO5
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.20
• IUPAC Name: (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
• SMILES: CCOc1cc2c(cc1/C=C/C(=O)N[C@@H](C)c1cc(OC)ccc1OC)O[C@@H](C)C2
• InChI: InChI=1S/C24H29NO5/c1-6-29-22-13-18-11-15(2)30-23(18)12-17(22)7-10-24(26)25-16(3)20-14-19(27-4)8-9-21(20)28-5/h7-10,12-16H,6,11H2,1-5H3,(H,25,26)/b10-7+/t15-,16-/m0/s1
• InChIKey: PFHNRTYNFPPXAL-MOVUHUBBSA-N
• XLogP: 4.32
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide?

The IUPAC name of (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide (CID 9478071) is (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)N[C@@H](C)c1cc(OC)ccc1OC)O[C@@H](C)C2.

What is the InChIKey of (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide?

The InChIKey is PFHNRTYNFPPXAL-MOVUHUBBSA-N. The full InChI is InChI=1S/C24H29NO5/c1-6-29-22-13-18-11-15(2)30-23(18)12-17(22)7-10-24(26)25-16(3)20-14-19(27-4)8-9-21(20)28-5/h7-10,12-16H,6,11H2,1-5H3,(H,25,26)/b10-7+/t15-,16-/m0/s1.

What are the key properties of (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide?

(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide has a molecular weight of 411.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide is sourced from PubChem (CID 9478071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).