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]but-2-en-1-one;hydrobromide

C45H48BrCl2N3O4 — CID 70944777

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]but-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]but-2-en-1-one;hydrobromide (PubChem CID 70944777) has the molecular formula C45H48BrCl2N3O4 and a molecular weight of 845.71 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]but-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]but-2-en-1-one;hydrobromide
• PubChem CID: 70944777
• Molecular Formula: C45H48BrCl2N3O4
• Molecular Weight: 845.71 g/mol
• Exact Mass: 843.22
• 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]but-2-en-1-one;hydrobromide
• SMILES: Br.CC(C(=O)N1CCN(Cc2ccc(COc3ccc(C(C)C)cc3)cc2)CC1)=C(C)c1cc(C)c(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)c1
• InChI: InChI=1S/C45H47Cl2N3O4.BrH/c1-30(2)36-14-16-39(17-15-36)52-28-35-12-10-34(11-13-35)27-49-20-22-50(23-21-49)45(51)33(5)32(4)38-24-31(3)44(42(47)25-38)54-43-19-18-40(26-48-43)53-29-37-8-6-7-9-41(37)46;/h6-19,24-26,30H,20-23,27-29H2,1-5H3;1H
• InChIKey: MDCAHQUBVBVEEU-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.71
LogP ≤ 5	11.49
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]but-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]but-2-en-1-one;hydrobromide (CID 70944777) 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]but-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]but-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]but-2-en-1-one;hydrobromide is Br.CC(C(=O)N1CCN(Cc2ccc(COc3ccc(C(C)C)cc3)cc2)CC1)=C(C)c1cc(C)c(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)c1.

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]but-2-en-1-one;hydrobromide?

The InChIKey is MDCAHQUBVBVEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47Cl2N3O4.BrH/c1-30(2)36-14-16-39(17-15-36)52-28-35-12-10-34(11-13-35)27-49-20-22-50(23-21-49)45(51)33(5)32(4)38-24-31(3)44(42(47)25-38)54-43-19-18-40(26-48-43)53-29-37-8-6-7-9-41(37)46;/h6-19,24-26,30H,20-23,27-29H2,1-5H3;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]but-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]but-2-en-1-one;hydrobromide has a molecular weight of 845.71 g/mol, XLogP of 11.49, 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]but-2-en-1-one;hydrobromide is sourced from PubChem (CID 70944777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).