[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

C31H25ClO6 — CID 67248535

About [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 67248535) has the molecular formula C31H25ClO6 and a molecular weight of 528.99 g/mol. Its IUPAC name is [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
• PubChem CID: 67248535
• Molecular Formula: C31H25ClO6
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.13
• IUPAC Name: [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
• SMILES: CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Oc1cc(O)cc(C=Cc2ccc(O)cc2)c1
• InChI: InChI=1S/C31H25ClO6/c1-31(2,38-27-15-9-23(10-16-27)29(35)22-7-11-24(32)12-8-22)30(36)37-28-18-21(17-26(34)19-28)4-3-20-5-13-25(33)14-6-20/h3-19,33-34H,1-2H3
• InChIKey: UOYBCZOZJKGEDZ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?

The IUPAC name of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 67248535) is [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

What is the SMILES notation for [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?

The canonical SMILES for [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Oc1cc(O)cc(C=Cc2ccc(O)cc2)c1.

What is the InChIKey of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?

The InChIKey is UOYBCZOZJKGEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClO6/c1-31(2,38-27-15-9-23(10-16-27)29(35)22-7-11-24(32)12-8-22)30(36)37-28-18-21(17-26(34)19-28)4-3-20-5-13-25(33)14-6-20/h3-19,33-34H,1-2H3.

What are the key properties of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?

[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 528.99 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 67248535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).