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

C41H37Cl2F2N3O4 — CID 53361186

IUPAC(E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2cccc(Cl)c2F)cn1
InChIInChI=1S/C41H37Cl2F2N3O4/c1-28-23-31(24-37(43)41(28)52-38-15-14-35(25-46-38)51-27-32-3-2-4-36(42)40(32)45)9-16-39(49)48-20-18-47(19-21-48)26-30-7-5-29(6-8-30)17-22-50-34-12-10-33(44)11-13-34/h2-16,23-25H,17-22,26-27H2,1H3/b16-9+
InChIKeyCSVBCSZIMQWRJG-CXUHLZMHSA-N
MW744.67 g/mol
LogP9.33
Rot. Bonds13

About (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)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-[(3-chloro-2-fluorophenyl)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 53361186) has the molecular formula C41H37Cl2F2N3O4 and a molecular weight of 744.67 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-fluorophenoxy)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-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID53361186
Molecular FormulaC41H37Cl2F2N3O4
Molecular Weight744.67 g/mol
Exact Mass743.21
IUPAC Name(E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2cccc(Cl)c2F)cn1
InChIInChI=1S/C41H37Cl2F2N3O4/c1-28-23-31(24-37(43)41(28)52-38-15-14-35(25-46-38)51-27-32-3-2-4-36(42)40(32)45)9-16-39(49)48-20-18-47(19-21-48)26-30-7-5-29(6-8-30)17-22-50-34-12-10-33(44)11-13-34/h2-16,23-25H,17-22,26-27H2,1H3/b16-9+
InChIKeyCSVBCSZIMQWRJG-CXUHLZMHSA-N
XLogP9.33
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.67
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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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-fluorophenoxy)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-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361186) is (E)-3-[3-chloro-4-[[5-[(3-chloro-2-fluorophenyl)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-[(3-chloro-2-fluorophenyl)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-[(3-chloro-2-fluorophenyl)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(OCc2cccc(Cl)c2F)cn1.
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-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CSVBCSZIMQWRJG-CXUHLZMHSA-N. The full InChI is InChI=1S/C41H37Cl2F2N3O4/c1-28-23-31(24-37(43)41(28)52-38-15-14-35(25-46-38)51-27-32-3-2-4-36(42)40(32)45)9-16-39(49)48-20-18-47(19-21-48)26-30-7-5-29(6-8-30)17-22-50-34-12-10-33(44)11-13-34/h2-16,23-25H,17-22,26-27H2,1H3/b16-9+.
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-fluorophenoxy)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-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 744.67 g/mol, XLogP of 9.33, 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-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).