3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C26H26O6 — CID 52941734

About 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 52941734) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 52941734
• Molecular Formula: C26H26O6
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.17
• IUPAC Name: 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1O
• InChI: InChI=1S/C26H26O6/c1-16-6-9-18(10-7-16)20(12-17-8-11-22(29-2)21(27)13-17)25(28)19-14-23(30-3)26(32-5)24(15-19)31-4/h6-15,27H,1-5H3
• InChIKey: AVAPZOLICUVONG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 52941734) is 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1O.

What is the InChIKey of 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is AVAPZOLICUVONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-16-6-9-18(10-7-16)20(12-17-8-11-22(29-2)21(27)13-17)25(28)19-14-23(30-3)26(32-5)24(15-19)31-4/h6-15,27H,1-5H3.

What are the key properties of 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 434.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52941734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).