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

C31H25ClO6 — CID 69175358

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

phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate (PubChem CID 69175358) has the molecular formula C31H25ClO6 and a molecular weight of 528.99 g/mol. Its IUPAC name is phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate
• PubChem CID: 69175358
• Molecular Formula: C31H25ClO6
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.13
• IUPAC Name: phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate
• SMILES: CC(CO)(Oc1ccc(C(=O)c2ccc(Cl)cc2)c(/C=C/c2ccc(O)cc2)c1)C(=O)Oc1ccccc1
• InChI: InChI=1S/C31H25ClO6/c1-31(20-33,30(36)37-26-5-3-2-4-6-26)38-27-17-18-28(29(35)22-11-13-24(32)14-12-22)23(19-27)10-7-21-8-15-25(34)16-9-21/h2-19,33-34H,20H2,1H3/b10-7+
• InChIKey: SKRMUQQMCRHBCO-JXMROGBWSA-N
• XLogP: 6.18
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	6.18
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 phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate?

The IUPAC name of phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate (CID 69175358) is phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate.

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

The canonical SMILES for phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate is CC(CO)(Oc1ccc(C(=O)c2ccc(Cl)cc2)c(/C=C/c2ccc(O)cc2)c1)C(=O)Oc1ccccc1.

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

The InChIKey is SKRMUQQMCRHBCO-JXMROGBWSA-N. The full InChI is InChI=1S/C31H25ClO6/c1-31(20-33,30(36)37-26-5-3-2-4-6-26)38-27-17-18-28(29(35)22-11-13-24(32)14-12-22)23(19-27)10-7-21-8-15-25(34)16-9-21/h2-19,33-34H,20H2,1H3/b10-7+.

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

phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate has a molecular weight of 528.99 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[4-(4-chlorobenzoyl)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 69175358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).