(E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one

C30H42N2O6 — CID 10346793

About (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 10346793) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 10346793
• Molecular Formula: C30H42N2O6
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.30
• IUPAC Name: (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: CCCCOc1cc(/C=C/C(=O)N2CCN(CC(O)c3ccc(OC)cc3)CC2)cc(OCCCC)c1O
• InChI: InChI=1S/C30H42N2O6/c1-4-6-18-37-27-20-23(21-28(30(27)35)38-19-7-5-2)8-13-29(34)32-16-14-31(15-17-32)22-26(33)24-9-11-25(36-3)12-10-24/h8-13,20-21,26,33,35H,4-7,14-19,22H2,1-3H3/b13-8+
• InChIKey: VBTMOEVOKBRKSJ-MDWZMJQESA-N
• XLogP: 4.65
• TPSA: 91.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one (CID 10346793) is (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is CCCCOc1cc(/C=C/C(=O)N2CCN(CC(O)c3ccc(OC)cc3)CC2)cc(OCCCC)c1O.

What is the InChIKey of (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VBTMOEVOKBRKSJ-MDWZMJQESA-N. The full InChI is InChI=1S/C30H42N2O6/c1-4-6-18-37-27-20-23(21-28(30(27)35)38-19-7-5-2)8-13-29(34)32-16-14-31(15-17-32)22-26(33)24-9-11-25(36-3)12-10-24/h8-13,20-21,26,33,35H,4-7,14-19,22H2,1-3H3/b13-8+.

What are the key properties of (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 526.67 g/mol, XLogP of 4.65, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-dibutoxy-4-hydroxyphenyl)-1-[4-[2-hydroxy-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 10346793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).