(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C40H37Cl2F2N3O4 — CID 67375748

About (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 67375748) has the molecular formula C40H37Cl2F2N3O4 and a molecular weight of 732.66 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 67375748
• Molecular Formula: C40H37Cl2F2N3O4
• Molecular Weight: 732.66 g/mol
• Exact Mass: 731.21
• IUPAC Name: (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cl.O=C(/C=C/c1ccc(Oc2ccc(OCc3ccccc3Cl)cn2)c(F)c1)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1
• InChI: InChI=1S/C40H36ClF2N3O4.ClH/c41-36-4-2-1-3-32(36)28-49-35-15-17-39(44-26-35)50-38-16-9-30(25-37(38)43)10-18-40(47)46-22-20-45(21-23-46)27-31-7-5-29(6-8-31)19-24-48-34-13-11-33(42)12-14-34;/h1-18,25-26H,19-24,27-28H2;1H/b18-10+
• InChIKey: FEGIITBXKMQIAV-DYMYMWKRSA-N
• XLogP: 8.79
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.66
LogP ≤ 5	8.79
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-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 67375748) is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cl.O=C(/C=C/c1ccc(Oc2ccc(OCc3ccccc3Cl)cn2)c(F)c1)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.

What is the InChIKey of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is FEGIITBXKMQIAV-DYMYMWKRSA-N. The full InChI is InChI=1S/C40H36ClF2N3O4.ClH/c41-36-4-2-1-3-32(36)28-49-35-15-17-39(44-26-35)50-38-16-9-30(25-37(38)43)10-18-40(47)46-22-20-45(21-23-46)27-31-7-5-29(6-8-31)19-24-48-34-13-11-33(42)12-14-34;/h1-18,25-26H,19-24,27-28H2;1H/b18-10+;.

What are the key properties of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 732.66 g/mol, XLogP of 8.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 67375748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).