(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one

C25H24O5 — CID 19556718

About (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19556718) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19556718
• Molecular Formula: C25H24O5
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.16
• IUPAC Name: (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: CC(C)c1ccc(OCc2ccc(/C=C/C(=O)c3ccc4c(c3)OCCO4)o2)cc1
• InChI: InChI=1S/C25H24O5/c1-17(2)18-3-6-20(7-4-18)29-16-22-9-8-21(30-22)10-11-23(26)19-5-12-24-25(15-19)28-14-13-27-24/h3-12,15,17H,13-14,16H2,1-2H3/b11-10+
• InChIKey: PHDDYUJJOYHVHA-ZHACJKMWSA-N
• XLogP: 5.65
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19556718) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is CC(C)c1ccc(OCc2ccc(/C=C/C(=O)c3ccc4c(c3)OCCO4)o2)cc1.

What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The InChIKey is PHDDYUJJOYHVHA-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H24O5/c1-17(2)18-3-6-20(7-4-18)29-16-22-9-8-21(30-22)10-11-23(26)19-5-12-24-25(15-19)28-14-13-27-24/h3-12,15,17H,13-14,16H2,1-2H3/b11-10+.

What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 404.46 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19556718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).