6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid

C29H30O5 — CID 171342319

About 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid

6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid (PubChem CID 171342319) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

• Compound Name: 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
• PubChem CID: 171342319
• Molecular Formula: C29H30O5
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.21
• IUPAC Name: 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
• SMILES: CCc1ccc(-c2cccc(C(=O)Cc3cc(OC)c(CC=C(C)C)c(O)c3C(=O)O)c2)cc1
• InChI: InChI=1S/C29H30O5/c1-5-19-10-12-20(13-11-19)21-7-6-8-22(15-21)25(30)16-23-17-26(34-4)24(14-9-18(2)3)28(31)27(23)29(32)33/h6-13,15,17,31H,5,14,16H2,1-4H3,(H,32,33)
• InChIKey: RJHAKMYDQQWIDU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?

The IUPAC name of 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid (CID 171342319) is 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid.

What is the SMILES notation for 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?

The canonical SMILES for 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid is CCc1ccc(-c2cccc(C(=O)Cc3cc(OC)c(CC=C(C)C)c(O)c3C(=O)O)c2)cc1.

What is the InChIKey of 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?

The InChIKey is RJHAKMYDQQWIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O5/c1-5-19-10-12-20(13-11-19)21-7-6-8-22(15-21)25(30)16-23-17-26(34-4)24(14-9-18(2)3)28(31)27(23)29(32)33/h6-13,15,17,31H,5,14,16H2,1-4H3,(H,32,33).

What are the key properties of 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?

6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid has a molecular weight of 458.55 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 171342319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).