(E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C21H24O7 — CID 164861243

About (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 164861243) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 164861243
• Molecular Formula: C21H24O7
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.15
• IUPAC Name: (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
• SMILES: CCOC(OCC)c1ccc(/C=C/C(=O)c2ccc(OO)c(OC)c2O)cc1
• InChI: InChI=1S/C21H24O7/c1-4-26-21(27-5-2)15-9-6-14(7-10-15)8-12-17(22)16-11-13-18(28-24)20(25-3)19(16)23/h6-13,21,23-24H,4-5H2,1-3H3/b12-8+
• InChIKey: OQMYJCUKAVIVJV-XYOKQWHBSA-N
• XLogP: 4.22
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 164861243) is (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one is CCOC(OCC)c1ccc(/C=C/C(=O)c2ccc(OO)c(OC)c2O)cc1.

What is the InChIKey of (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

The InChIKey is OQMYJCUKAVIVJV-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H24O7/c1-4-26-21(27-5-2)15-9-6-14(7-10-15)8-12-17(22)16-11-13-18(28-24)20(25-3)19(16)23/h6-13,21,23-24H,4-5H2,1-3H3/b12-8+.

What are the key properties of (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one?

(E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 388.42 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 164861243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).