(E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride

C45H48Cl2FN3O4 — CID 89123005

IUPAC(E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2cccc(F)c2C)cn1.Cl
InChIInChI=1S/C45H47ClFN3O4.ClH/c1-31(2)37-13-15-39(16-14-37)52-25-20-34-8-10-35(11-9-34)29-49-21-23-50(24-22-49)44(51)19-12-36-26-32(3)45(41(46)27-36)54-43-18-17-40(28-48-43)53-30-38-6-5-7-42(47)33(38)4;/h5-19,26-28,31H,20-25,29-30H2,1-4H3;1H/b19-12+;
InChIKeyKMBUKYYECHDYBG-NNTHFVATSA-N
MW784.80 g/mol
LogP10.39
Rot. Bonds14

About (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride

(E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride (PubChem CID 89123005) has the molecular formula C45H48Cl2FN3O4 and a molecular weight of 784.80 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride
PubChem CID89123005
Molecular FormulaC45H48Cl2FN3O4
Molecular Weight784.80 g/mol
Exact Mass783.30
IUPAC Name(E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2cccc(F)c2C)cn1.Cl
InChIInChI=1S/C45H47ClFN3O4.ClH/c1-31(2)37-13-15-39(16-14-37)52-25-20-34-8-10-35(11-9-34)29-49-21-23-50(24-22-49)44(51)19-12-36-26-32(3)45(41(46)27-36)54-43-18-17-40(28-48-43)53-30-38-6-5-7-42(47)33(38)4;/h5-19,26-28,31H,20-25,29-30H2,1-4H3;1H/b19-12+;
InChIKeyKMBUKYYECHDYBG-NNTHFVATSA-N
XLogP10.39
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.80
LogP ≤ 510.39
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-2-methylphenyl)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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride?
The IUPAC name of (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride (CID 89123005) is (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride.
What is the SMILES notation for (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride?
The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2cccc(F)c2C)cn1.Cl.
What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride?
The InChIKey is KMBUKYYECHDYBG-NNTHFVATSA-N. The full InChI is InChI=1S/C45H47ClFN3O4.ClH/c1-31(2)37-13-15-39(16-14-37)52-25-20-34-8-10-35(11-9-34)29-49-21-23-50(24-22-49)44(51)19-12-36-26-32(3)45(41(46)27-36)54-43-18-17-40(28-48-43)53-30-38-6-5-7-42(47)33(38)4;/h5-19,26-28,31H,20-25,29-30H2,1-4H3;1H/b19-12+;.
What are the key properties of (E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride?
(E)-3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)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;hydrochloride has a molecular weight of 784.80 g/mol, XLogP of 10.39, 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-[(3-fluoro-2-methylphenyl)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;hydrochloride is sourced from PubChem (CID 89123005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).