4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride

C42H40Cl2N4O4 — CID 67327987

About 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride

4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride (PubChem CID 67327987) has the molecular formula C42H40Cl2N4O4 and a molecular weight of 735.71 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
• PubChem CID: 67327987
• Molecular Formula: C42H40Cl2N4O4
• Molecular Weight: 735.71 g/mol
• Exact Mass: 734.24
• IUPAC Name: 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(COc4ccc(Cl)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1.Cl
• InChI: InChI=1S/C42H39ClN4O4.ClH/c1-30-23-36(24-31(2)42(30)51-40-17-16-39(26-45-40)50-29-34-7-3-32(25-44)4-8-34)11-18-41(48)47-21-19-46(20-22-47)27-33-5-9-35(10-6-33)28-49-38-14-12-37(43)13-15-38;/h3-18,23-24,26H,19-22,27-29H2,1-2H3;1H/b18-11+
• InChIKey: DRKZXWDCSRVALS-NWBUNABESA-N
• XLogP: 8.95
• TPSA: 87.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.71
LogP ≤ 5	8.95
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 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?

The IUPAC name of 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride (CID 67327987) is 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride.

What is the SMILES notation for 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?

The canonical SMILES for 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(COc4ccc(Cl)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1.Cl.

What is the InChIKey of 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?

The InChIKey is DRKZXWDCSRVALS-NWBUNABESA-N. The full InChI is InChI=1S/C42H39ClN4O4.ClH/c1-30-23-36(24-31(2)42(30)51-40-17-16-39(26-45-40)50-29-34-7-3-32(25-44)4-8-34)11-18-41(48)47-21-19-46(20-22-47)27-33-5-9-35(10-6-33)28-49-38-14-12-37(43)13-15-38;/h3-18,23-24,26H,19-22,27-29H2,1-2H3;1H/b18-11+;.

What are the key properties of 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?

4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride has a molecular weight of 735.71 g/mol, XLogP of 8.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 67327987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).