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

C43H43ClFN3O5 — CID 53361082

IUPAC(E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(C)c(F)c6)cn5)c(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C43H43ClFN3O5/c1-30-4-5-35(26-40(30)45)29-52-38-15-16-41(46-27-38)53-43-31(2)24-34(25-39(43)44)10-17-42(49)48-21-19-47(20-22-48)28-33-8-6-32(7-9-33)18-23-51-37-13-11-36(50-3)12-14-37/h4-17,24-27H,18-23,28-29H2,1-3H3/b17-10+
InChIKeyYCPQNUBLXXWERQ-LICLKQGHSA-N
MW736.28 g/mol
LogP8.85
Rot. Bonds14

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

(E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361082) has the molecular formula C43H43ClFN3O5 and a molecular weight of 736.28 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID53361082
Molecular FormulaC43H43ClFN3O5
Molecular Weight736.28 g/mol
Exact Mass735.29
IUPAC Name(E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(C)c(F)c6)cn5)c(Cl)c4)CC3)cc2)cc1
InChIInChI=1S/C43H43ClFN3O5/c1-30-4-5-35(26-40(30)45)29-52-38-15-16-41(46-27-38)53-43-31(2)24-34(25-39(43)44)10-17-42(49)48-21-19-47(20-22-48)28-33-8-6-32(7-9-33)18-23-51-37-13-11-36(50-3)12-14-37/h4-17,24-27H,18-23,28-29H2,1-3H3/b17-10+
InChIKeyYCPQNUBLXXWERQ-LICLKQGHSA-N
XLogP8.85
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.28
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)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-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361082) is (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccc(C)c(F)c6)cn5)c(Cl)c4)CC3)cc2)cc1.
What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YCPQNUBLXXWERQ-LICLKQGHSA-N. The full InChI is InChI=1S/C43H43ClFN3O5/c1-30-4-5-35(26-40(30)45)29-52-38-15-16-41(46-27-38)53-43-31(2)24-34(25-39(43)44)10-17-42(49)48-21-19-47(20-22-48)28-33-8-6-32(7-9-33)18-23-51-37-13-11-36(50-3)12-14-37/h4-17,24-27H,18-23,28-29H2,1-3H3/b17-10+.
What are the key properties of (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 736.28 g/mol, XLogP of 8.85, 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-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).