3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one

C28H26O4 — CID 141105070

About 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one

3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one (PubChem CID 141105070) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one
• PubChem CID: 141105070
• Molecular Formula: C28H26O4
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.18
• IUPAC Name: 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one
• SMILES: C=C(C)C=Cc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1OCc1ccccc1
• InChI: InChI=1S/C28H26O4/c1-20(2)9-15-25-27(31-3)18-16-24(28(25)32-19-22-7-5-4-6-8-22)26(30)17-12-21-10-13-23(29)14-11-21/h4-18,29H,1,19H2,2-3H3
• InChIKey: JOBMWONDRNORTC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one?

The IUPAC name of 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one (CID 141105070) is 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one?

The canonical SMILES for 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one is C=C(C)C=Cc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1OCc1ccccc1.

What is the InChIKey of 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one?

The InChIKey is JOBMWONDRNORTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-20(2)9-15-25-27(31-3)18-16-24(28(25)32-19-22-7-5-4-6-8-22)26(30)17-12-21-10-13-23(29)14-11-21/h4-18,29H,1,19H2,2-3H3.

What are the key properties of 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one?

3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one has a molecular weight of 426.51 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 141105070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).