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

C41H39Cl3N4O6 — CID 89123244

IUPAC(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc([N+](=O)[O-])cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1.Cl
InChIInChI=1S/C41H38Cl2N4O6.ClH/c1-29-24-32(25-38(43)41(29)53-39-16-15-36(26-44-39)52-28-33-4-2-3-5-37(33)42)10-17-40(48)46-21-19-45(20-22-46)27-31-8-6-30(7-9-31)18-23-51-35-13-11-34(12-14-35)47(49)50;/h2-17,24-26H,18-23,27-28H2,1H3;1H/b17-10+;
InChIKeyBIRCXANOLVNTFL-LZMXEPDESA-N
MW790.14 g/mol
LogP9.38
Rot. Bonds14

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

(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 89123244) has the molecular formula C41H39Cl3N4O6 and a molecular weight of 790.14 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
PubChem CID89123244
Molecular FormulaC41H39Cl3N4O6
Molecular Weight790.14 g/mol
Exact Mass788.19
IUPAC Name(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc([N+](=O)[O-])cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1.Cl
InChIInChI=1S/C41H38Cl2N4O6.ClH/c1-29-24-32(25-38(43)41(29)53-39-16-15-36(26-44-39)52-28-33-4-2-3-5-37(33)42)10-17-40(48)46-21-19-45(20-22-46)27-31-8-6-30(7-9-31)18-23-51-35-13-11-34(12-14-35)47(49)50;/h2-17,24-26H,18-23,27-28H2,1H3;1H/b17-10+;
InChIKeyBIRCXANOLVNTFL-LZMXEPDESA-N
XLogP9.38
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.14
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 89123244) is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc([N+](=O)[O-])cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1.Cl.
What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The InChIKey is BIRCXANOLVNTFL-LZMXEPDESA-N. The full InChI is InChI=1S/C41H38Cl2N4O6.ClH/c1-29-24-32(25-38(43)41(29)53-39-16-15-36(26-44-39)52-28-33-4-2-3-5-37(33)42)10-17-40(48)46-21-19-45(20-22-46)27-31-8-6-30(7-9-31)18-23-51-35-13-11-34(12-14-35)47(49)50;/h2-17,24-26H,18-23,27-28H2,1H3;1H/b17-10+;.
What are the key properties of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 790.14 g/mol, XLogP of 9.38, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-nitrophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 89123244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).