3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one

C28H38N2O7 — CID 70431421

About 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one

3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 70431421) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 70431421
• Molecular Formula: C28H38N2O7
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.27
• IUPAC Name: 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: COCCOCOc1c(OC)cc(C=CC(=O)N2CCN(CCC(O)c3ccccc3)CC2)cc1OC
• InChI: InChI=1S/C28H38N2O7/c1-33-17-18-36-21-37-28-25(34-2)19-22(20-26(28)35-3)9-10-27(32)30-15-13-29(14-16-30)12-11-24(31)23-7-5-4-6-8-23/h4-10,19-20,24,31H,11-18,21H2,1-3H3
• InChIKey: RNTUWZDHBGTKLH-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one (CID 70431421) is 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one is COCCOCOc1c(OC)cc(C=CC(=O)N2CCN(CCC(O)c3ccccc3)CC2)cc1OC.

What is the InChIKey of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is RNTUWZDHBGTKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O7/c1-33-17-18-36-21-37-28-25(34-2)19-22(20-26(28)35-3)9-10-27(32)30-15-13-29(14-16-30)12-11-24(31)23-7-5-4-6-8-23/h4-10,19-20,24,31H,11-18,21H2,1-3H3.

What are the key properties of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one?

3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 514.62 g/mol, XLogP of 2.98, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70431421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).