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

C42H39Cl2N3O5 — CID 67327400

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

(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 67327400) has the molecular formula C42H39Cl2N3O5 and a molecular weight of 736.70 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 67327400
• Molecular Formula: C42H39Cl2N3O5
• Molecular Weight: 736.70 g/mol
• Exact Mass: 735.23
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccc(OCC(=O)c2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccccc6Cl)cn5)c(Cl)c4)CC3)cc2)cc1
• InChI: InChI=1S/C42H39Cl2N3O5/c1-29-7-14-35(15-8-29)51-28-39(48)33-12-9-31(10-13-33)26-46-19-21-47(22-20-46)41(49)18-11-32-23-30(2)42(38(44)24-32)52-40-17-16-36(25-45-40)50-27-34-5-3-4-6-37(34)43/h3-18,23-25H,19-22,26-28H2,1-2H3/b18-11+
• InChIKey: PSLXTFNFDWXZJI-WOJGMQOQSA-N
• XLogP: 9.00
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.70
LogP ≤ 5	9.00
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-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67327400) is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(OCC(=O)c2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccccc6Cl)cn5)c(Cl)c4)CC3)cc2)cc1.

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

The InChIKey is PSLXTFNFDWXZJI-WOJGMQOQSA-N. The full InChI is InChI=1S/C42H39Cl2N3O5/c1-29-7-14-35(15-8-29)51-28-39(48)33-12-9-31(10-13-33)26-46-19-21-47(22-20-46)41(49)18-11-32-23-30(2)42(38(44)24-32)52-40-17-16-36(25-45-40)50-27-34-5-3-4-6-37(34)43/h3-18,23-25H,19-22,26-28H2,1-2H3/b18-11+.

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

(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 736.70 g/mol, XLogP of 9.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67327400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).