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

C42H42ClN3O5 — CID 53361313

About (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-methylphenoxy)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-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361313) has the molecular formula C42H42ClN3O5 and a molecular weight of 704.27 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-methylphenoxy)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-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 53361313
• Molecular Formula: C42H42ClN3O5
• Molecular Weight: 704.27 g/mol
• Exact Mass: 703.28
• IUPAC Name: (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C)cc4)cc3)CC2)ccc1Oc1ccc(OCc2ccccc2Cl)cn1
• InChI: InChI=1S/C42H42ClN3O5/c1-31-7-15-36(16-8-31)49-26-21-32-9-11-34(12-10-32)29-45-22-24-46(25-23-45)42(47)20-14-33-13-18-39(40(27-33)48-2)51-41-19-17-37(28-44-41)50-30-35-5-3-4-6-38(35)43/h3-20,27-28H,21-26,29-30H2,1-2H3/b20-14+
• InChIKey: CTKMDLVTHOAXFE-XSFVSMFZSA-N
• XLogP: 8.40
• 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	704.27
LogP ≤ 5	8.40
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-methylphenoxy)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-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361313) is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-methylphenoxy)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-methylphenoxy)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-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C)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-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CTKMDLVTHOAXFE-XSFVSMFZSA-N. The full InChI is InChI=1S/C42H42ClN3O5/c1-31-7-15-36(16-8-31)49-26-21-32-9-11-34(12-10-32)29-45-22-24-46(25-23-45)42(47)20-14-33-13-18-39(40(27-33)48-2)51-41-19-17-37(28-44-41)50-30-35-5-3-4-6-38(35)43/h3-20,27-28H,21-26,29-30H2,1-2H3/b20-14+.

What are the key properties of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-methylphenoxy)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-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 704.27 g/mol, XLogP of 8.40, 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-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).