2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone

C29H32N2O6 — CID 23116449

About 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone

2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 23116449) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 23116449
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
• SMILES: CCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)N1CCN(c2cccc(OC)c2)CC1
• InChI: InChI=1S/C29H32N2O6/c1-4-23-24(28(26(33)18-25(23)32)29(35)19-8-10-21(36-2)11-9-19)17-27(34)31-14-12-30(13-15-31)20-6-5-7-22(16-20)37-3/h5-11,16,18,32-33H,4,12-15,17H2,1-3H3
• InChIKey: KSKQEOYPYBZCMT-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (CID 23116449) is 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is CCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)N1CCN(c2cccc(OC)c2)CC1.

What is the InChIKey of 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?

The InChIKey is KSKQEOYPYBZCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-4-23-24(28(26(33)18-25(23)32)29(35)19-8-10-21(36-2)11-9-19)17-27(34)31-14-12-30(13-15-31)20-6-5-7-22(16-20)37-3/h5-11,16,18,32-33H,4,12-15,17H2,1-3H3.

What are the key properties of 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?

2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 504.58 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 23116449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).