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

C29H30Cl2N2O3 — CID 19295262

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

(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19295262) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19295262
• Molecular Formula: C29H30Cl2N2O3
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.16
• IUPAC Name: (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1COc1ccc(C)cc1
• InChI: InChI=1S/C29H30Cl2N2O3/c1-21-3-9-26(10-4-21)36-20-24-17-22(5-11-28(24)35-2)6-12-29(34)33-15-13-32(14-16-33)19-23-7-8-25(30)18-27(23)31/h3-12,17-18H,13-16,19-20H2,1-2H3/b12-6+
• InChIKey: AXWKLOYQQIKGCT-WUXMJOGZSA-N
• XLogP: 6.25
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	6.25
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)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19295262) is (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]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-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1COc1ccc(C)cc1.

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

The InChIKey is AXWKLOYQQIKGCT-WUXMJOGZSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-21-3-9-26(10-4-21)36-20-24-17-22(5-11-28(24)35-2)6-12-29(34)33-15-13-32(14-16-33)19-23-7-8-25(30)18-27(23)31/h3-12,17-18H,13-16,19-20H2,1-2H3/b12-6+.

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

(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 525.48 g/mol, XLogP of 6.25, 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-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19295262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).