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

C41H39ClFN3O5 — CID 89123401

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

(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123401) has the molecular formula C41H39ClFN3O5 and a molecular weight of 708.23 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 89123401
• Molecular Formula: C41H39ClFN3O5
• Molecular Weight: 708.23 g/mol
• Exact Mass: 707.26
• IUPAC Name: (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)ccc1Oc1ccc(OCc2ccccc2Cl)cn1
• InChI: InChI=1S/C41H39ClFN3O5/c1-48-39-26-31(10-17-38(39)51-40-18-16-36(27-44-40)50-29-33-4-2-3-5-37(33)42)11-19-41(47)46-23-21-45(22-24-46)28-32-8-6-30(7-9-32)20-25-49-35-14-12-34(43)13-15-35/h2-19,26-27H,20-25,28-29H2,1H3/b19-11+
• InChIKey: OAHKEAWDLLLIPS-YBFXNURJSA-N
• XLogP: 8.23
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.23
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123401) is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)ccc1Oc1ccc(OCc2ccccc2Cl)cn1.

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

The InChIKey is OAHKEAWDLLLIPS-YBFXNURJSA-N. The full InChI is InChI=1S/C41H39ClFN3O5/c1-48-39-26-31(10-17-38(39)51-40-18-16-36(27-44-40)50-29-33-4-2-3-5-37(33)42)11-19-41(47)46-23-21-45(22-24-46)28-32-8-6-30(7-9-32)20-25-49-35-14-12-34(43)13-15-35/h2-19,26-27H,20-25,28-29H2,1H3/b19-11+.

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

(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 708.23 g/mol, XLogP of 8.23, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).