(E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one

C29H31FN2O3 — CID 19291140

About (E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19291140) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19291140
• Molecular Formula: C29H31FN2O3
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.23
• IUPAC Name: (E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1COc1ccccc1C
• InChI: InChI=1S/C29H31FN2O3/c1-22-6-3-4-9-27(22)35-21-25-18-23(10-12-28(25)34-2)11-13-29(33)32-16-14-31(15-17-32)20-24-7-5-8-26(30)19-24/h3-13,18-19H,14-17,20-21H2,1-2H3/b13-11+
• InChIKey: SVFWBSUIWRDKBJ-ACCUITESSA-N
• XLogP: 5.08
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.08
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-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19291140) is (E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1COc1ccccc1C.

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

The InChIKey is SVFWBSUIWRDKBJ-ACCUITESSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-22-6-3-4-9-27(22)35-21-25-18-23(10-12-28(25)34-2)11-13-29(33)32-16-14-31(15-17-32)20-24-7-5-8-26(30)19-24/h3-13,18-19H,14-17,20-21H2,1-2H3/b13-11+.

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

(E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 474.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19291140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).