(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;hydrochloride

C42H42Cl2FN3O4 — CID 67327227

IUPAC(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;hydrochloride
SMILESCc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)cc1.Cl
InChIInChI=1S/C42H41ClFN3O4.ClH/c1-30-3-5-34(6-4-30)29-50-38-16-17-40(45-27-38)51-42-31(2)25-35(26-39(42)43)11-18-41(48)47-22-20-46(21-23-47)28-33-9-7-32(8-10-33)19-24-49-37-14-12-36(44)13-15-37;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H/b18-11+;
InChIKeyXRRWDAZLNNCDGU-NWBUNABESA-N
MW742.72 g/mol
LogP9.26
Rot. Bonds13

About (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;hydrochloride

(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;hydrochloride (PubChem CID 67327227) has the molecular formula C42H42Cl2FN3O4 and a molecular weight of 742.72 g/mol. Its IUPAC name is (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;hydrochloride.

Molecular Properties

Compound Name(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;hydrochloride
PubChem CID67327227
Molecular FormulaC42H42Cl2FN3O4
Molecular Weight742.72 g/mol
Exact Mass741.25
IUPAC Name(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;hydrochloride
SMILESCc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)cc1.Cl
InChIInChI=1S/C42H41ClFN3O4.ClH/c1-30-3-5-34(6-4-30)29-50-38-16-17-40(45-27-38)51-42-31(2)25-35(26-39(42)43)11-18-41(48)47-22-20-46(21-23-47)28-33-9-7-32(8-10-33)19-24-49-37-14-12-36(44)13-15-37;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H/b18-11+;
InChIKeyXRRWDAZLNNCDGU-NWBUNABESA-N
XLogP9.26
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.72
LogP ≤ 59.26
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-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;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 89123255
3-[3-chloro-4-[[5-[(3-fluoro-5-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 67353140
(E)-3-[3,5-dimethyl-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;hydrochloride
CID 89123089
3-[3,5-dimethyl-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;hydrochloride
CID 173483817
3-[3-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 77275148
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 53361134
3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 173483927
(E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 87357214
3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 67354106
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 53361026
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 89123223
3-[3-chloro-5-methyl-4-[[5-[(2-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 173483884

Frequently Asked Questions

What is the IUPAC name of (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;hydrochloride?
The IUPAC name of (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;hydrochloride (CID 67327227) is (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;hydrochloride.
What is the SMILES notation for (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;hydrochloride?
The canonical SMILES for (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;hydrochloride is Cc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)cc1.Cl.
What is the InChIKey of (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;hydrochloride?
The InChIKey is XRRWDAZLNNCDGU-NWBUNABESA-N. The full InChI is InChI=1S/C42H41ClFN3O4.ClH/c1-30-3-5-34(6-4-30)29-50-38-16-17-40(45-27-38)51-42-31(2)25-35(26-39(42)43)11-18-41(48)47-22-20-46(21-23-47)28-33-9-7-32(8-10-33)19-24-49-37-14-12-36(44)13-15-37;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H/b18-11+;.
What are the key properties of (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;hydrochloride?
(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;hydrochloride has a molecular weight of 742.72 g/mol, XLogP of 9.26, 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-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;hydrochloride is sourced from PubChem (CID 67327227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).