(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one

C45H42Cl2N4O4 — CID 67351747

IUPAC(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc4nc(Oc5ccc(C(C)C)cc5)ccc4c3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1
InChIInChI=1S/C45H42Cl2N4O4/c1-30(2)34-10-13-37(14-11-34)54-43-17-12-35-25-33(8-16-41(35)49-43)28-50-20-22-51(23-21-50)44(52)19-9-32-24-31(3)45(40(47)26-32)55-42-18-15-38(27-48-42)53-29-36-6-4-5-7-39(36)46/h4-19,24-27,30H,20-23,28-29H2,1-3H3/b19-9+
InChIKeyKPAMRCULEKHVQI-DJKKODMXSA-N
MW773.76 g/mol
LogP10.89
Rot. Bonds12

About (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 67351747) has the molecular formula C45H42Cl2N4O4 and a molecular weight of 773.76 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID67351747
Molecular FormulaC45H42Cl2N4O4
Molecular Weight773.76 g/mol
Exact Mass772.26
IUPAC Name(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc4nc(Oc5ccc(C(C)C)cc5)ccc4c3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1
InChIInChI=1S/C45H42Cl2N4O4/c1-30(2)34-10-13-37(14-11-34)54-43-17-12-35-25-33(8-16-41(35)49-43)28-50-20-22-51(23-21-50)44(52)19-9-32-24-31(3)45(40(47)26-32)55-42-18-15-38(27-48-42)53-29-36-6-4-5-7-39(36)46/h4-19,24-27,30H,20-23,28-29H2,1-3H3/b19-9+
InChIKeyKPAMRCULEKHVQI-DJKKODMXSA-N
XLogP10.89
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.76
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 77267529
3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 77275380
3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 67353812
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-(2-hydroxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 67327094
(E)-3-[3-chloro-4-[[5-[(2-fluorophenyl)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
CID 53361184
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 89123279
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-propan-2-yloxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 67328239
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 89123249
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 89123420
(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
CID 89123006
(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
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 67327400

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-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67351747) is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc4nc(Oc5ccc(C(C)C)cc5)ccc4c3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1.
What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KPAMRCULEKHVQI-DJKKODMXSA-N. The full InChI is InChI=1S/C45H42Cl2N4O4/c1-30(2)34-10-13-37(14-11-34)54-43-17-12-35-25-33(8-16-41(35)49-43)28-50-20-22-51(23-21-50)44(52)19-9-32-24-31(3)45(40(47)26-32)55-42-18-15-38(27-48-42)53-29-36-6-4-5-7-39(36)46/h4-19,24-27,30H,20-23,28-29H2,1-3H3/b19-9+.
What are the key properties of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 773.76 g/mol, XLogP of 10.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-[[2-(4-propan-2-ylphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67351747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).