(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C33H40N4O3 — CID 68744805

About (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68744805) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 68744805
• Molecular Formula: C33H40N4O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cc(-c3ccccc3OC)ccc2N2CCN(C)CC2)c(N2CCN(C)CC2)c1
• InChI: InChI=1S/C33H40N4O3/c1-34-15-19-36(20-16-34)30-13-10-26(28-7-5-6-8-33(28)40-4)23-29(30)32(38)14-11-25-9-12-27(39-3)24-31(25)37-21-17-35(2)18-22-37/h5-14,23-24H,15-22H2,1-4H3/b14-11+
• InChIKey: PERCQCVTAOYKAM-SDNWHVSQSA-N
• XLogP: 4.77
• TPSA: 48.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
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 (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68744805) is (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(-c3ccccc3OC)ccc2N2CCN(C)CC2)c(N2CCN(C)CC2)c1.

What is the InChIKey of (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is PERCQCVTAOYKAM-SDNWHVSQSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-34-15-19-36(20-16-34)30-13-10-26(28-7-5-6-8-33(28)40-4)23-29(30)32(38)14-11-25-9-12-27(39-3)24-31(25)37-21-17-35(2)18-22-37/h5-14,23-24H,15-22H2,1-4H3/b14-11+.

What are the key properties of (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 540.71 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).