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

C43H45BrClN3O4 — CID 89123082

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

(E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (PubChem CID 89123082) has the molecular formula C43H45BrClN3O4 and a molecular weight of 783.21 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
• PubChem CID: 89123082
• Molecular Formula: C43H45BrClN3O4
• Molecular Weight: 783.21 g/mol
• Exact Mass: 781.23
• IUPAC Name: (E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
• SMILES: Br.Cc1ccc(COc2ccc(Oc3cc(C)c(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(C)cc6)cc5)CC4)cc3Cl)nc2)cc1
• InChI: InChI=1S/C43H44ClN3O4.BrH/c1-31-4-8-36(9-5-31)30-50-39-17-18-42(45-28-39)51-41-26-33(3)37(27-40(41)44)14-19-43(48)47-23-21-46(22-24-47)29-35-12-10-34(11-13-35)20-25-49-38-15-6-32(2)7-16-38;/h4-19,26-28H,20-25,29-30H2,1-3H3;1H/b19-14+
• InChIKey: LAUSYDMYOGSTGQ-UGAWPWHASA-N
• XLogP: 9.59
• 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	783.21
LogP ≤ 5	9.59
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-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide?

The IUPAC name of (E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (CID 89123082) is (E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide.

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

The canonical SMILES for (E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is Br.Cc1ccc(COc2ccc(Oc3cc(C)c(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(C)cc6)cc5)CC4)cc3Cl)nc2)cc1.

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

The InChIKey is LAUSYDMYOGSTGQ-UGAWPWHASA-N. The full InChI is InChI=1S/C43H44ClN3O4.BrH/c1-31-4-8-36(9-5-31)30-50-39-17-18-42(45-28-39)51-41-26-33(3)37(27-40(41)44)14-19-43(48)47-23-21-46(22-24-47)29-35-12-10-34(11-13-35)20-25-49-38-15-6-32(2)7-16-38;/h4-19,26-28H,20-25,29-30H2,1-3H3;1H/b19-14+;.

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

(E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide has a molecular weight of 783.21 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is sourced from PubChem (CID 89123082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).