1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

C30H34N2O5 — CID 68643663

About 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 68643663) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 68643663
• Molecular Formula: C30H34N2O5
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C=CC(=O)c2ccc(OCC(O)CN3CCN(c4ccccc4OC)CC3)cc2)cc1
• InChI: InChI=1S/C30H34N2O5/c1-35-26-12-7-23(8-13-26)9-16-29(34)24-10-14-27(15-11-24)37-22-25(33)21-31-17-19-32(20-18-31)28-5-3-4-6-30(28)36-2/h3-16,25,33H,17-22H2,1-2H3
• InChIKey: KGQDCBXOLCZYLT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 68643663) is 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccc(OCC(O)CN3CCN(c4ccccc4OC)CC3)cc2)cc1.

What is the InChIKey of 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is KGQDCBXOLCZYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-35-26-12-7-23(8-13-26)9-16-29(34)24-10-14-27(15-11-24)37-22-25(33)21-31-17-19-32(20-18-31)28-5-3-4-6-30(28)36-2/h3-16,25,33H,17-22H2,1-2H3.

What are the key properties of 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 502.61 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68643663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).