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

C42H42ClN3O4 — CID 67327576

About (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-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]-2-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 67327576) has the molecular formula C42H42ClN3O4 and a molecular weight of 688.27 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-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]-2-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 67327576
• Molecular Formula: C42H42ClN3O4
• Molecular Weight: 688.27 g/mol
• Exact Mass: 687.29
• IUPAC Name: (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4ccc(Oc5ccc(OCc6ccccc6Cl)cn5)cc4C)CC3)cc2)cc1
• InChI: InChI=1S/C42H42ClN3O4/c1-31-7-15-37(16-8-31)48-26-21-33-9-11-34(12-10-33)29-45-22-24-46(25-23-45)42(47)20-14-35-13-17-38(27-32(35)2)50-41-19-18-39(28-44-41)49-30-36-5-3-4-6-40(36)43/h3-20,27-28H,21-26,29-30H2,1-2H3/b20-14+
• InChIKey: SAEGUCZZRAPTBP-XSFVSMFZSA-N
• XLogP: 8.70
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.27
LogP ≤ 5	8.70
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]-2-methylphenyl]-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]-2-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67327576) is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-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]-2-methylphenyl]-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]-2-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4ccc(Oc5ccc(OCc6ccccc6Cl)cn5)cc4C)CC3)cc2)cc1.

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

The InChIKey is SAEGUCZZRAPTBP-XSFVSMFZSA-N. The full InChI is InChI=1S/C42H42ClN3O4/c1-31-7-15-37(16-8-31)48-26-21-33-9-11-34(12-10-33)29-45-22-24-46(25-23-45)42(47)20-14-35-13-17-38(27-32(35)2)50-41-19-18-39(28-44-41)49-30-36-5-3-4-6-40(36)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]-2-methylphenyl]-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]-2-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 688.27 g/mol, XLogP of 8.70, 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]-2-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67327576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).