(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]-2-methylprop-2-en-1-one;oxalic acid

C45H45ClFN3O8 — CID 162045824

IUPAC(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]-2-methylprop-2-en-1-one;oxalic acid
SMILESC/C(=C\c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1)C(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C43H43ClFN3O4.C2H2O4/c1-30-4-6-35(7-5-30)29-51-39-16-17-41(46-27-39)52-42-31(2)24-36(26-40(42)44)25-32(3)43(49)48-21-19-47(20-22-48)28-34-10-8-33(9-11-34)18-23-50-38-14-12-37(45)13-15-38;3-1(4)2(5)6/h4-17,24-27H,18-23,28-29H2,1-3H3;(H,3,4)(H,5,6)/b32-25+;
InChIKeyYXWILSCSVVKGFI-MKRHLXOOSA-N
MW810.32 g/mol
LogP8.39
Rot. Bonds13

About (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]-2-methylprop-2-en-1-one;oxalic acid

(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]-2-methylprop-2-en-1-one;oxalic acid (PubChem CID 162045824) has the molecular formula C45H45ClFN3O8 and a molecular weight of 810.32 g/mol. Its IUPAC name is (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]-2-methylprop-2-en-1-one;oxalic acid.

Molecular Properties

Compound Name(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]-2-methylprop-2-en-1-one;oxalic acid
PubChem CID162045824
Molecular FormulaC45H45ClFN3O8
Molecular Weight810.32 g/mol
Exact Mass809.29
IUPAC Name(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]-2-methylprop-2-en-1-one;oxalic acid
SMILESC/C(=C\c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1)C(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C43H43ClFN3O4.C2H2O4/c1-30-4-6-35(7-5-30)29-51-39-16-17-41(46-27-39)52-42-31(2)24-36(26-40(42)44)25-32(3)43(49)48-21-19-47(20-22-48)28-34-10-8-33(9-11-34)18-23-50-38-14-12-37(45)13-15-38;3-1(4)2(5)6/h4-17,24-27H,18-23,28-29H2,1-3H3;(H,3,4)(H,5,6)/b32-25+;
InChIKeyYXWILSCSVVKGFI-MKRHLXOOSA-N
XLogP8.39
TPSA138.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.32
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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]-2-methylprop-2-en-1-one;oxalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]-2-methylprop-2-en-1-one;oxalic acid?
The IUPAC name of (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]-2-methylprop-2-en-1-one;oxalic acid (CID 162045824) is (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]-2-methylprop-2-en-1-one;oxalic acid.
What is the SMILES notation for (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]-2-methylprop-2-en-1-one;oxalic acid?
The canonical SMILES for (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]-2-methylprop-2-en-1-one;oxalic acid is C/C(=C\c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1)C(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (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]-2-methylprop-2-en-1-one;oxalic acid?
The InChIKey is YXWILSCSVVKGFI-MKRHLXOOSA-N. The full InChI is InChI=1S/C43H43ClFN3O4.C2H2O4/c1-30-4-6-35(7-5-30)29-51-39-16-17-41(46-27-39)52-42-31(2)24-36(26-40(42)44)25-32(3)43(49)48-21-19-47(20-22-48)28-34-10-8-33(9-11-34)18-23-50-38-14-12-37(45)13-15-38;3-1(4)2(5)6/h4-17,24-27H,18-23,28-29H2,1-3H3;(H,3,4)(H,5,6)/b32-25+;.
What are the key properties of (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]-2-methylprop-2-en-1-one;oxalic acid?
(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]-2-methylprop-2-en-1-one;oxalic acid has a molecular weight of 810.32 g/mol, XLogP of 8.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-2-methylprop-2-en-1-one;oxalic acid is sourced from PubChem (CID 162045824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).