(E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C43H44Cl2N4O4 — CID 53361136

About (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361136) has the molecular formula C43H44Cl2N4O4 and a molecular weight of 751.75 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 53361136
• Molecular Formula: C43H44Cl2N4O4
• Molecular Weight: 751.75 g/mol
• Exact Mass: 750.27
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(Cl)nc2)cn1
• InChI: InChI=1S/C43H44Cl2N4O4/c1-30(2)36-10-12-37(13-11-36)51-23-18-32-4-6-33(7-5-32)28-48-19-21-49(22-20-48)42(50)17-9-34-24-31(3)43(39(44)25-34)53-41-16-14-38(27-47-41)52-29-35-8-15-40(45)46-26-35/h4-17,24-27,30H,18-23,28-29H2,1-3H3/b17-9+
• InChIKey: NLBYCCLAVUPUPR-RQZCQDPDSA-N
• XLogP: 9.57
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.75
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361136) is (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(Cl)nc2)cn1.

What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NLBYCCLAVUPUPR-RQZCQDPDSA-N. The full InChI is InChI=1S/C43H44Cl2N4O4/c1-30(2)36-10-12-37(13-11-36)51-23-18-32-4-6-33(7-5-32)28-48-19-21-49(22-20-48)42(50)17-9-34-24-31(3)43(39(44)25-34)53-41-16-14-38(27-47-41)52-29-35-8-15-40(45)46-26-35/h4-17,24-27,30H,18-23,28-29H2,1-3H3/b17-9+.

What are the key properties of (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 751.75 g/mol, XLogP of 9.57, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).