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

C42H40Cl2FN3O4 — CID 89123335

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

(E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123335) has the molecular formula C42H40Cl2FN3O4 and a molecular weight of 740.70 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 89123335
• Molecular Formula: C42H40Cl2FN3O4
• Molecular Weight: 740.70 g/mol
• Exact Mass: 739.24
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6cccc(Cl)c6F)cn5)c(Cl)c4)CC3)cc2)cc1
• InChI: InChI=1S/C42H40Cl2FN3O4/c1-29-6-13-35(14-7-29)50-23-18-31-8-10-32(11-9-31)27-47-19-21-48(22-20-47)40(49)17-12-33-24-30(2)42(38(44)25-33)52-39-16-15-36(26-46-39)51-28-34-4-3-5-37(43)41(34)45/h3-17,24-26H,18-23,27-28H2,1-2H3/b17-12+
• InChIKey: BFMGVRZMZCAOIV-SFQUDFHCSA-N
• XLogP: 9.49
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.70
LogP ≤ 5	9.49
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 (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123335) is (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6cccc(Cl)c6F)cn5)c(Cl)c4)CC3)cc2)cc1.

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

The InChIKey is BFMGVRZMZCAOIV-SFQUDFHCSA-N. The full InChI is InChI=1S/C42H40Cl2FN3O4/c1-29-6-13-35(14-7-29)50-23-18-31-8-10-32(11-9-31)27-47-19-21-48(22-20-47)40(49)17-12-33-24-30(2)42(38(44)25-33)52-39-16-15-36(26-46-39)51-28-34-4-3-5-37(43)41(34)45/h3-17,24-26H,18-23,27-28H2,1-2H3/b17-12+.

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

(E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 740.70 g/mol, XLogP of 9.49, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).