(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one

C28H28Cl2N2O3 — CID 19295263

About (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one

(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one (PubChem CID 19295263) has the molecular formula C28H28Cl2N2O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
• PubChem CID: 19295263
• Molecular Formula: C28H28Cl2N2O3
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.15
• IUPAC Name: (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1COc1ccccc1
• InChI: InChI=1S/C28H28Cl2N2O3/c1-34-27-11-7-21(17-23(27)20-35-25-5-3-2-4-6-25)8-12-28(33)32-15-13-31(14-16-32)19-22-9-10-24(29)18-26(22)30/h2-12,17-18H,13-16,19-20H2,1H3/b12-8+
• InChIKey: CQVMDYZCKJLLQH-XYOKQWHBSA-N
• XLogP: 5.94
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one (CID 19295263) is (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1COc1ccccc1.

What is the InChIKey of (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one?

The InChIKey is CQVMDYZCKJLLQH-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H28Cl2N2O3/c1-34-27-11-7-21(17-23(27)20-35-25-5-3-2-4-6-25)8-12-28(33)32-15-13-31(14-16-32)19-22-9-10-24(29)18-26(22)30/h2-12,17-18H,13-16,19-20H2,1H3/b12-8+.

What are the key properties of (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one?

(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 511.45 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19295263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).