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

C44H45ClFN3O4 — CID 53361132

IUPAC(E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(F)cc2)cn1
InChIInChI=1S/C44H45ClFN3O4/c1-31(2)37-11-15-39(16-12-37)51-25-20-33-4-6-34(7-5-33)29-48-21-23-49(24-22-48)43(50)19-10-36-26-32(3)44(41(45)27-36)53-42-18-17-40(28-47-42)52-30-35-8-13-38(46)14-9-35/h4-19,26-28,31H,20-25,29-30H2,1-3H3/b19-10+
InChIKeySYIVUCWVBVCVJL-VXLYETTFSA-N
MW734.31 g/mol
LogP9.66
Rot. Bonds14

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

(E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361132) has the molecular formula C44H45ClFN3O4 and a molecular weight of 734.31 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID53361132
Molecular FormulaC44H45ClFN3O4
Molecular Weight734.31 g/mol
Exact Mass733.31
IUPAC Name(E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(F)cc2)cn1
InChIInChI=1S/C44H45ClFN3O4/c1-31(2)37-11-15-39(16-12-37)51-25-20-33-4-6-34(7-5-33)29-48-21-23-49(24-22-48)43(50)19-10-36-26-32(3)44(41(45)27-36)53-42-18-17-40(28-47-42)52-30-35-8-13-38(46)14-9-35/h4-19,26-28,31H,20-25,29-30H2,1-3H3/b19-10+
InChIKeySYIVUCWVBVCVJL-VXLYETTFSA-N
XLogP9.66
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.31
LogP ≤ 59.66
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-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[5-(trifluoromethyl)pyridin-2-yl]oxyethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]pyridin-3-yl]oxymethyl]benzonitrile
CID 53361028
(E)-3-[3-chloro-4-({5-[(3-fluoro-4-methylbenzyl)oxy]pyridin-2-yl}oxy)-5-methylphenyl]-1-(4-{4-[2-(4-chlorophenoxy)ethyl]benzyl}piperazin-1-yl)prop-2-en-1-one
CID 53361033
(E)-3-[3-chloro-5-methyl-4-({5-[(4-methylbenzyl)oxy]pyridin-2-yl}oxy)phenyl]-1-[(3S)-4-{4-[2-(4-fluorophenoxy)ethyl]benzyl}-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 53361079
(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
(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
(E)-3-[3-chloro-4-[[5-[(4-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 53361088
(2E)-3-[4-({5-[(4-fluorobenzyl)oxy]pyridin-2-yl}oxy)-3,5-dimethylphenyl]-1-(4-{3-methyl-4-[(1E)-3-(4-methylphenoxy)prop-1-en-1-yl]benzyl}piperazin-1-yl)prop-2-en-1-one
CID 53361130
(E)-3-[3-chloro-4-[[5-[(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 53361138
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 53361180
(E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 53361184
(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
(E)-3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 53361188

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361132) is (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(F)cc2)cn1.
What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SYIVUCWVBVCVJL-VXLYETTFSA-N. The full InChI is InChI=1S/C44H45ClFN3O4/c1-31(2)37-11-15-39(16-12-37)51-25-20-33-4-6-34(7-5-33)29-48-21-23-49(24-22-48)43(50)19-10-36-26-32(3)44(41(45)27-36)53-42-18-17-40(28-47-42)52-30-35-8-13-38(46)14-9-35/h4-19,26-28,31H,20-25,29-30H2,1-3H3/b19-10+.
What are the key properties of (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 734.31 g/mol, XLogP of 9.66, 14 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-fluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).