(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C24H20F2O5 — CID 19566700

About (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19566700) has the molecular formula C24H20F2O5 and a molecular weight of 426.42 g/mol. Its IUPAC name is (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 19566700
• Molecular Formula: C24H20F2O5
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.13
• IUPAC Name: (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)cc3F)c2)ccc1O
• InChI: InChI=1S/C24H20F2O5/c1-29-22-9-4-15(3-7-20(27)16-5-8-21(28)24(12-16)30-2)11-17(22)14-31-23-10-6-18(25)13-19(23)26/h3-13,28H,14H2,1-2H3/b7-3+
• InChIKey: SSMVACGWLDTJLO-XVNBXDOJSA-N
• XLogP: 5.16
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	5.16
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)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 19566700) is (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)cc3F)c2)ccc1O.

What is the InChIKey of (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The InChIKey is SSMVACGWLDTJLO-XVNBXDOJSA-N. The full InChI is InChI=1S/C24H20F2O5/c1-29-22-9-4-15(3-7-20(27)16-5-8-21(28)24(12-16)30-2)11-17(22)14-31-23-10-6-18(25)13-19(23)26/h3-13,28H,14H2,1-2H3/b7-3+.

What are the key properties of (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 426.42 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19566700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).