(E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal

C41H38Cl2FN3O4 — CID 87357358

About (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal

(E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (PubChem CID 87357358) has the molecular formula C41H38Cl2FN3O4 and a molecular weight of 726.68 g/mol. Its IUPAC name is (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal
• PubChem CID: 87357358
• Molecular Formula: C41H38Cl2FN3O4
• Molecular Weight: 726.68 g/mol
• Exact Mass: 725.22
• IUPAC Name: (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal
• SMILES: Cc1cc(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)cc1/C(=C\C=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1
• InChI: InChI=1S/C41H38Cl2FN3O4/c1-29-24-40(51-41-15-14-35(26-45-41)50-28-32-4-2-3-5-37(32)42)38(43)25-36(29)39(16-22-48)47-20-18-46(19-21-47)27-31-8-6-30(7-9-31)17-23-49-34-12-10-33(44)11-13-34/h2-16,22,24-26H,17-21,23,27-28H2,1H3/b39-16+
• InChIKey: QTBIVHFROKOXNW-RBWYEQHESA-N
• XLogP: 9.19
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.68
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?

The IUPAC name of (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (CID 87357358) is (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.

What is the SMILES notation for (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?

The canonical SMILES for (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is Cc1cc(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)cc1/C(=C\C=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.

What is the InChIKey of (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?

The InChIKey is QTBIVHFROKOXNW-RBWYEQHESA-N. The full InChI is InChI=1S/C41H38Cl2FN3O4/c1-29-24-40(51-41-15-14-35(26-45-41)50-28-32-4-2-3-5-37(32)42)38(43)25-36(29)39(16-22-48)47-20-18-46(19-21-47)27-31-8-6-30(7-9-31)17-23-49-34-12-10-33(44)11-13-34/h2-16,22,24-26H,17-21,23,27-28H2,1H3/b39-16+.

What are the key properties of (E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?

(E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal has a molecular weight of 726.68 g/mol, XLogP of 9.19, 14 rotatable bonds, 0 hydrogen bond donors, and 7 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]-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is sourced from PubChem (CID 87357358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).