(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C25H20Cl2O5 — CID 19556631

About (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 19556631) has the molecular formula C25H20Cl2O5 and a molecular weight of 471.34 g/mol. Its IUPAC name is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• PubChem CID: 19556631
• Molecular Formula: C25H20Cl2O5
• Molecular Weight: 471.34 g/mol
• Exact Mass: 470.07
• IUPAC Name: (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1COc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H20Cl2O5/c1-29-22-7-3-16(12-18(22)15-32-23-9-5-19(26)14-20(23)27)2-6-21(28)17-4-8-24-25(13-17)31-11-10-30-24/h2-9,12-14H,10-11,15H2,1H3/b6-2+
• InChIKey: YNMOFPBTEQBXJC-QHHAFSJGSA-N
• XLogP: 6.25
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	6.25
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)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 19556631) is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1COc1ccc(Cl)cc1Cl.

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

The InChIKey is YNMOFPBTEQBXJC-QHHAFSJGSA-N. The full InChI is InChI=1S/C25H20Cl2O5/c1-29-22-7-3-16(12-18(22)15-32-23-9-5-19(26)14-20(23)27)2-6-21(28)17-4-8-24-25(13-17)31-11-10-30-24/h2-9,12-14H,10-11,15H2,1H3/b6-2+.

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

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 471.34 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 19556631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).