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

C43H45Cl2N3O4 — CID 173483884

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

3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173483884) has the molecular formula C43H45Cl2N3O4 and a molecular weight of 738.76 g/mol. Its IUPAC name is 3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 173483884
• Molecular Formula: C43H45Cl2N3O4
• Molecular Weight: 738.76 g/mol
• Exact Mass: 737.28
• IUPAC Name: 3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1ccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccccc6C)cn5)c(Cl)c4)CC3)cc2)cc1.Cl
• InChI: InChI=1S/C43H44ClN3O4.ClH/c1-31-8-15-38(16-9-31)49-25-20-34-10-12-35(13-11-34)29-46-21-23-47(24-22-46)42(48)19-14-36-26-33(3)43(40(44)27-36)51-41-18-17-39(28-45-41)50-30-37-7-5-4-6-32(37)2;/h4-19,26-28H,20-25,29-30H2,1-3H3;1H
• InChIKey: VLDDULSGYAZAQC-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.76
LogP ≤ 5	9.43
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 3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173483884) is 3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

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

The canonical SMILES for 3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1ccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccccc6C)cn5)c(Cl)c4)CC3)cc2)cc1.Cl.

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

The InChIKey is VLDDULSGYAZAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN3O4.ClH/c1-31-8-15-38(16-9-31)49-25-20-34-10-12-35(13-11-34)29-46-21-23-47(24-22-46)42(48)19-14-36-26-33(3)43(40(44)27-36)51-41-18-17-39(28-45-41)50-30-37-7-5-4-6-32(37)2;/h4-19,26-28H,20-25,29-30H2,1-3H3;1H.

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

3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 738.76 g/mol, XLogP of 9.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173483884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).