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

C41H38Cl2FN3O4 — CID 53361084

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

(E)-3-[3-chloro-4-[[5-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361084) has the molecular formula C41H38Cl2FN3O4 and a molecular weight of 726.68 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[[5-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 53361084
• Molecular Formula: C41H38Cl2FN3O4
• Molecular Weight: 726.68 g/mol
• Exact Mass: 725.22
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C41H38Cl2FN3O4/c1-29-24-33(25-38(43)41(29)51-39-16-15-37(26-45-39)50-28-32-6-9-34(42)10-7-32)8-17-40(48)47-21-19-46(20-22-47)27-31-4-2-30(3-5-31)18-23-49-36-13-11-35(44)12-14-36/h2-17,24-26H,18-23,27-28H2,1H3/b17-8+
• InChIKey: RPANZOPSERSPQB-CAOOACKPSA-N
• XLogP: 9.19
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• 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	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-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-4-[[5-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361084) is (E)-3-[3-chloro-4-[[5-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(Cl)cc2)cn1.

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

The InChIKey is RPANZOPSERSPQB-CAOOACKPSA-N. The full InChI is InChI=1S/C41H38Cl2FN3O4/c1-29-24-33(25-38(43)41(29)51-39-16-15-37(26-45-39)50-28-32-6-9-34(42)10-7-32)8-17-40(48)47-21-19-46(20-22-47)27-31-4-2-30(3-5-31)18-23-49-36-13-11-35(44)12-14-36/h2-17,24-26H,18-23,27-28H2,1H3/b17-8+.

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

(E)-3-[3-chloro-4-[[5-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 726.68 g/mol, XLogP of 9.19, 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-[(4-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).