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

C45H49BrClN3O4 — CID 67327218

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

(E)-3-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (PubChem CID 67327218) has the molecular formula C45H49BrClN3O4 and a molecular weight of 811.26 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide.

Molecular Properties

• Compound Name: (E)-3-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
• PubChem CID: 67327218
• Molecular Formula: C45H49BrClN3O4
• Molecular Weight: 811.26 g/mol
• Exact Mass: 809.26
• IUPAC Name: (E)-3-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
• SMILES: Br.Cc1ccc(COc2ccc(Oc3cc(Cl)c(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(C(C)C)cc6)cc5)CC4)cc3C)nc2)cc1
• InChI: InChI=1S/C45H48ClN3O4.BrH/c1-32(2)38-13-16-40(17-14-38)51-26-21-35-9-11-36(12-10-35)30-48-22-24-49(25-23-48)45(50)20-15-39-27-34(4)43(28-42(39)46)53-44-19-18-41(29-47-44)52-31-37-7-5-33(3)6-8-37;/h5-20,27-29,32H,21-26,30-31H2,1-4H3;1H/b20-15+
• InChIKey: GQNULEHNNSTPDN-QMGGKDRNSA-N
• XLogP: 10.40
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.26
LogP ≤ 5	10.40
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-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide?

The IUPAC name of (E)-3-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (CID 67327218) is (E)-3-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide.

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

The canonical SMILES for (E)-3-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is Br.Cc1ccc(COc2ccc(Oc3cc(Cl)c(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(C(C)C)cc6)cc5)CC4)cc3C)nc2)cc1.

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

The InChIKey is GQNULEHNNSTPDN-QMGGKDRNSA-N. The full InChI is InChI=1S/C45H48ClN3O4.BrH/c1-32(2)38-13-16-40(17-14-38)51-26-21-35-9-11-36(12-10-35)30-48-22-24-49(25-23-48)45(50)20-15-39-27-34(4)43(28-42(39)46)53-44-19-18-41(29-47-44)52-31-37-7-5-33(3)6-8-37;/h5-20,27-29,32H,21-26,30-31H2,1-4H3;1H/b20-15+;.

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

(E)-3-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide has a molecular weight of 811.26 g/mol, XLogP of 10.40, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is sourced from PubChem (CID 67327218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).