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

C44H46BrCl2N3O4 — CID 70944766

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

3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (PubChem CID 70944766) has the molecular formula C44H46BrCl2N3O4 and a molecular weight of 831.68 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
• PubChem CID: 70944766
• Molecular Formula: C44H46BrCl2N3O4
• Molecular Weight: 831.68 g/mol
• Exact Mass: 829.20
• IUPAC Name: 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
• SMILES: Br.CC(=Cc1cc(C)c(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)c1)C(=O)N1CCN(Cc2ccc(COc3ccc(C(C)C)cc3)cc2)CC1
• InChI: InChI=1S/C44H45Cl2N3O4.BrH/c1-30(2)36-13-15-38(16-14-36)51-28-34-11-9-33(10-12-34)27-48-19-21-49(22-20-48)44(50)32(4)24-35-23-31(3)43(41(46)25-35)53-42-18-17-39(26-47-42)52-29-37-7-5-6-8-40(37)45;/h5-18,23-26,30H,19-22,27-29H2,1-4H3;1H
• InChIKey: QWCVCLSOIOXDDX-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.68
LogP ≤ 5	11.10
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-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide?

The IUPAC name of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (CID 70944766) is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide.

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

The canonical SMILES for 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is Br.CC(=Cc1cc(C)c(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)c1)C(=O)N1CCN(Cc2ccc(COc3ccc(C(C)C)cc3)cc2)CC1.

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

The InChIKey is QWCVCLSOIOXDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45Cl2N3O4.BrH/c1-30(2)36-13-15-38(16-14-36)51-28-34-11-9-33(10-12-34)27-48-19-21-49(22-20-48)44(50)32(4)24-35-23-31(3)43(41(46)25-35)53-42-18-17-39(26-47-42)52-29-37-7-5-6-8-40(37)45;/h5-18,23-26,30H,19-22,27-29H2,1-4H3;1H.

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

3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide has a molecular weight of 831.68 g/mol, XLogP of 11.10, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-2-methyl-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is sourced from PubChem (CID 70944766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).