[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C23H24O6 — CID 8675297

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8675297) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• PubChem CID: 8675297
• Molecular Formula: C23H24O6
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.16
• IUPAC Name: [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• SMILES: CCc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1
• InChI: InChI=1S/C23H24O6/c1-4-16-5-8-18(9-6-16)22(25)15(2)29-21(24)10-7-17-13-19(26-3)23-20(14-17)27-11-12-28-23/h5-10,13-15H,4,11-12H2,1-3H3/b10-7+/t15-/m1/s1
• InChIKey: MYBHJVAXHGQKII-JOZWUWCOSA-N
• XLogP: 3.86
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
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 [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 8675297) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is CCc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1.

What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The InChIKey is MYBHJVAXHGQKII-JOZWUWCOSA-N. The full InChI is InChI=1S/C23H24O6/c1-4-16-5-8-18(9-6-16)22(25)15(2)29-21(24)10-7-17-13-19(26-3)23-20(14-17)27-11-12-28-23/h5-10,13-15H,4,11-12H2,1-3H3/b10-7+/t15-/m1/s1.

What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8675297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).