[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

C24H27NO6 — CID 7977026

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (PubChem CID 7977026) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
• PubChem CID: 7977026
• Molecular Formula: C24H27NO6
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.18
• IUPAC Name: [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
• SMILES: CCOc1cc2c(cc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1OC)O[C@H](C)C2
• InChI: InChI=1S/C24H27NO6/c1-5-29-21-14-18-12-15(2)30-22(18)13-17(21)10-11-23(26)31-16(3)24(27)25-19-8-6-7-9-20(19)28-4/h6-11,13-16H,5,12H2,1-4H3,(H,25,27)/b11-10+/t15-,16+/m1/s1
• InChIKey: DOACREFONYEEMS-PCCNWKQFSA-N
• XLogP: 4.00
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?

The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (CID 7977026) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.

What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?

The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is CCOc1cc2c(cc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1OC)O[C@H](C)C2.

What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?

The InChIKey is DOACREFONYEEMS-PCCNWKQFSA-N. The full InChI is InChI=1S/C24H27NO6/c1-5-29-21-14-18-12-15(2)30-22(18)13-17(21)10-11-23(26)31-16(3)24(27)25-19-8-6-7-9-20(19)28-4/h6-11,13-16H,5,12H2,1-4H3,(H,25,27)/b11-10+/t15-,16+/m1/s1.

What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is sourced from PubChem (CID 7977026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).