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

C30H34N2O3 — CID 19297076

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

(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 19297076) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 19297076
• Molecular Formula: C30H34N2O3
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.26
• IUPAC Name: (E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(C)cc3)CC2)cc1COc1ccc(C)cc1
• InChI: InChI=1S/C30H34N2O3/c1-23-4-8-26(9-5-23)21-31-16-18-32(19-17-31)30(33)15-11-25-10-14-29(34-3)27(20-25)22-35-28-12-6-24(2)7-13-28/h4-15,20H,16-19,21-22H2,1-3H3/b15-11+
• InChIKey: NYRVFNYGSFIKJT-RVDMUPIBSA-N
• XLogP: 5.25
• 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	470.61
LogP ≤ 5	5.25
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)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 19297076) is (E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(C)cc3)CC2)cc1COc1ccc(C)cc1.

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

The InChIKey is NYRVFNYGSFIKJT-RVDMUPIBSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-23-4-8-26(9-5-23)21-31-16-18-32(19-17-31)30(33)15-11-25-10-14-29(34-3)27(20-25)22-35-28-12-6-24(2)7-13-28/h4-15,20H,16-19,21-22H2,1-3H3/b15-11+.

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

(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 470.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19297076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).