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

C42H40Cl2FN3O4 — CID 53361033

IUPAC(E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(Cl)cc6)cc5)CC4)cc3Cl)nc2)cc1F
InChIInChI=1S/C42H40Cl2FN3O4/c1-29-3-4-34(25-39(29)45)28-51-37-14-15-40(46-26-37)52-42-30(2)23-33(24-38(42)44)9-16-41(49)48-20-18-47(19-21-48)27-32-7-5-31(6-8-32)17-22-50-36-12-10-35(43)11-13-36/h3-16,23-26H,17-22,27-28H2,1-2H3/b16-9+
InChIKeyAHDBUUHDUSVUHX-CXUHLZMHSA-N
MW740.70 g/mol
LogP9.49
Rot. Bonds13

About (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)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-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361033) has the molecular formula C42H40Cl2FN3O4 and a molecular weight of 740.70 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-chlorophenoxy)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-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID53361033
Molecular FormulaC42H40Cl2FN3O4
Molecular Weight740.70 g/mol
Exact Mass739.24
IUPAC Name(E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(Cl)cc6)cc5)CC4)cc3Cl)nc2)cc1F
InChIInChI=1S/C42H40Cl2FN3O4/c1-29-3-4-34(25-39(29)45)28-51-37-14-15-40(46-26-37)52-42-30(2)23-33(24-38(42)44)9-16-41(49)48-20-18-47(19-21-48)27-32-7-5-31(6-8-32)17-22-50-36-12-10-35(43)11-13-36/h3-16,23-26H,17-22,27-28H2,1-2H3/b16-9+
InChIKeyAHDBUUHDUSVUHX-CXUHLZMHSA-N
XLogP9.49
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.70
LogP ≤ 59.49
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-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one 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-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)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-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361033) is (E)-3-[3-chloro-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)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-chlorophenoxy)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-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(Cl)cc6)cc5)CC4)cc3Cl)nc2)cc1F.
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-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AHDBUUHDUSVUHX-CXUHLZMHSA-N. The full InChI is InChI=1S/C42H40Cl2FN3O4/c1-29-3-4-34(25-39(29)45)28-51-37-14-15-40(46-26-37)52-42-30(2)23-33(24-38(42)44)9-16-41(49)48-20-18-47(19-21-48)27-32-7-5-31(6-8-32)17-22-50-36-12-10-35(43)11-13-36/h3-16,23-26H,17-22,27-28H2,1-2H3/b16-9+.
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-chlorophenoxy)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-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 740.70 g/mol, XLogP of 9.49, 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-4-[[5-[(3-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).