(E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C42H41Cl3FN3O4 — CID 89123501

IUPAC(E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(Cl)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2ccc(F)cc2Cl)cn1.Cl
InChIInChI=1S/C42H40Cl2FN3O4.ClH/c1-29-23-33(24-30(2)42(29)52-40-15-14-38(26-46-40)51-28-34-8-11-36(45)25-39(34)44)7-16-41(49)48-20-18-47(19-21-48)27-32-5-3-31(4-6-32)17-22-50-37-12-9-35(43)10-13-37;/h3-16,23-26H,17-22,27-28H2,1-2H3;1H/b16-7+;
InChIKeyRWYXWOYNFAMOGJ-OYXUYBEVSA-N
MW777.16 g/mol
LogP9.92
Rot. Bonds13

About (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

(E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 89123501) has the molecular formula C42H41Cl3FN3O4 and a molecular weight of 777.16 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
PubChem CID89123501
Molecular FormulaC42H41Cl3FN3O4
Molecular Weight777.16 g/mol
Exact Mass775.21
IUPAC Name(E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(Cl)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2ccc(F)cc2Cl)cn1.Cl
InChIInChI=1S/C42H40Cl2FN3O4.ClH/c1-29-23-33(24-30(2)42(29)52-40-15-14-38(26-46-40)51-28-34-8-11-36(45)25-39(34)44)7-16-41(49)48-20-18-47(19-21-48)27-32-5-3-31(4-6-32)17-22-50-37-12-9-35(43)10-13-37;/h3-16,23-26H,17-22,27-28H2,1-2H3;1H/b16-7+;
InChIKeyRWYXWOYNFAMOGJ-OYXUYBEVSA-N
XLogP9.92
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.16
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride with MolForge

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Related Compounds

(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-4-[[5-[(3-fluoro-2-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 173483802
(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
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-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 89123063
(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
(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-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
3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 173484065
(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 89123389
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 173484082

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 89123501) is (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(Cl)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2ccc(F)cc2Cl)cn1.Cl.
What is the InChIKey of (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The InChIKey is RWYXWOYNFAMOGJ-OYXUYBEVSA-N. The full InChI is InChI=1S/C42H40Cl2FN3O4.ClH/c1-29-23-33(24-30(2)42(29)52-40-15-14-38(26-46-40)51-28-34-8-11-36(45)25-39(34)44)7-16-41(49)48-20-18-47(19-21-48)27-32-5-3-31(4-6-32)17-22-50-37-12-9-35(43)10-13-37;/h3-16,23-26H,17-22,27-28H2,1-2H3;1H/b16-7+;.
What are the key properties of (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
(E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 777.16 g/mol, XLogP of 9.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-[(2-chloro-4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 89123501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).