(E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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

C45H47ClFN3O4 — CID 89123006

About (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)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 89123006) has the molecular formula C45H47ClFN3O4 and a molecular weight of 748.34 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)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: 89123006
• Molecular Formula: C45H47ClFN3O4
• Molecular Weight: 748.34 g/mol
• Exact Mass: 747.32
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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(OCc2cccc(F)c2C)cn1
• InChI: InChI=1S/C45H47ClFN3O4/c1-31(2)37-13-15-39(16-14-37)52-25-20-34-8-10-35(11-9-34)29-49-21-23-50(24-22-49)44(51)19-12-36-26-32(3)45(41(46)27-36)54-43-18-17-40(28-48-43)53-30-38-6-5-7-42(47)33(38)4/h5-19,26-28,31H,20-25,29-30H2,1-4H3/b19-12+
• InChIKey: IIXSEYKUJQTVHN-XDHOZWIPSA-N
• XLogP: 9.96
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.34
LogP ≤ 5	9.96
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-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)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 89123006) is (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)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(OCc2cccc(F)c2C)cn1.

What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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 IIXSEYKUJQTVHN-XDHOZWIPSA-N. The full InChI is InChI=1S/C45H47ClFN3O4/c1-31(2)37-13-15-39(16-14-37)52-25-20-34-8-10-35(11-9-34)29-49-21-23-50(24-22-49)44(51)19-12-36-26-32(3)45(41(46)27-36)54-43-18-17-40(28-48-43)53-30-38-6-5-7-42(47)33(38)4/h5-19,26-28,31H,20-25,29-30H2,1-4H3/b19-12+.

What are the key properties of (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)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 748.34 g/mol, XLogP of 9.96, 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-[(3-fluoro-2-methylphenyl)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 89123006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).