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

C43H44BrCl2N3O4 — CID 89123205

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

(E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (PubChem CID 89123205) has the molecular formula C43H44BrCl2N3O4 and a molecular weight of 817.65 g/mol. Its IUPAC name is (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
• PubChem CID: 89123205
• Molecular Formula: C43H44BrCl2N3O4
• Molecular Weight: 817.65 g/mol
• Exact Mass: 815.19
• IUPAC Name: (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
• SMILES: Br.Cc1cc(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)cc1/C=C/C(=O)N1CCN(Cc2ccc(COc3ccc(C(C)C)cc3)cc2)CC1
• InChI: InChI=1S/C43H43Cl2N3O4.BrH/c1-30(2)34-12-15-37(16-13-34)50-28-33-10-8-32(9-11-33)27-47-20-22-48(23-21-47)43(49)19-14-35-25-40(45)41(24-31(35)3)52-42-18-17-38(26-46-42)51-29-36-6-4-5-7-39(36)44;/h4-19,24-26,30H,20-23,27-29H2,1-3H3;1H/b19-14+
• InChIKey: FQQZCKKKOVQEJN-UGAWPWHASA-N
• XLogP: 10.71
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.65
LogP ≤ 5	10.71
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-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide?

The IUPAC name of (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide (CID 89123205) is (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-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 (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide?

The canonical SMILES for (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is Br.Cc1cc(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)cc1/C=C/C(=O)N1CCN(Cc2ccc(COc3ccc(C(C)C)cc3)cc2)CC1.

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

The InChIKey is FQQZCKKKOVQEJN-UGAWPWHASA-N. The full InChI is InChI=1S/C43H43Cl2N3O4.BrH/c1-30(2)34-12-15-37(16-13-34)50-28-33-10-8-32(9-11-33)27-47-20-22-48(23-21-47)43(49)19-14-35-25-40(45)41(24-31(35)3)52-42-18-17-38(26-46-42)51-29-36-6-4-5-7-39(36)44;/h4-19,24-26,30H,20-23,27-29H2,1-3H3;1H/b19-14+;.

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

(E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide has a molecular weight of 817.65 g/mol, XLogP of 10.71, 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-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide is sourced from PubChem (CID 89123205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).