(E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C44H45ClFN3O4 — CID 53361184

About (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361184) has the molecular formula C44H45ClFN3O4 and a molecular weight of 734.31 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 53361184
• Molecular Formula: C44H45ClFN3O4
• Molecular Weight: 734.31 g/mol
• Exact Mass: 733.31
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2F)cn1
• InChI: InChI=1S/C44H45ClFN3O4/c1-31(2)36-13-15-38(16-14-36)51-25-20-33-8-10-34(11-9-33)29-48-21-23-49(24-22-48)43(50)19-12-35-26-32(3)44(40(45)27-35)53-42-18-17-39(28-47-42)52-30-37-6-4-5-7-41(37)46/h4-19,26-28,31H,20-25,29-30H2,1-3H3/b19-12+
• InChIKey: LDLYUNLPPCGMTC-XDHOZWIPSA-N
• XLogP: 9.66
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.31
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361184) is (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2F)cn1.

What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is LDLYUNLPPCGMTC-XDHOZWIPSA-N. The full InChI is InChI=1S/C44H45ClFN3O4/c1-31(2)36-13-15-38(16-14-36)51-25-20-33-8-10-34(11-9-33)29-48-21-23-49(24-22-48)43(50)19-12-35-26-32(3)44(40(45)27-35)53-42-18-17-39(28-47-42)52-30-37-6-4-5-7-41(37)46/h4-19,26-28,31H,20-25,29-30H2,1-3H3/b19-12+.

What are the key properties of (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 734.31 g/mol, XLogP of 9.66, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).