methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate

C37H40ClN3O5 — CID 67227509

IUPACmethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C37H40ClN3O5/c1-43-37(42)35-15-10-31(26-36(35)46-33-13-11-32(12-14-33)45-25-22-39-20-23-44-24-21-39)41-18-16-40(17-19-41)27-29-4-2-3-5-34(29)28-6-8-30(38)9-7-28/h2-15,26H,16-25,27H2,1H3
InChIKeyKBHOYGRRAYDEHW-UHFFFAOYSA-N
MW642.20 g/mol
LogP6.62
Rot. Bonds11

About methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate

methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate (PubChem CID 67227509) has the molecular formula C37H40ClN3O5 and a molecular weight of 642.20 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
PubChem CID67227509
Molecular FormulaC37H40ClN3O5
Molecular Weight642.20 g/mol
Exact Mass641.27
IUPAC Namemethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C37H40ClN3O5/c1-43-37(42)35-15-10-31(26-36(35)46-33-13-11-32(12-14-33)45-25-22-39-20-23-44-24-21-39)41-18-16-40(17-19-41)27-29-4-2-3-5-34(29)28-6-8-30(38)9-7-28/h2-15,26H,16-25,27H2,1H3
InChIKeyKBHOYGRRAYDEHW-UHFFFAOYSA-N
XLogP6.62
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.20
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate with MolForge

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Related Compounds

tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67227039
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051
methyl 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67227610
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 46235102
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-[2-(dimethylamino)-2-oxoethoxy]phenoxy]benzoate
CID 67227208
methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate
CID 174643206
methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
CID 67227438
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
CID 67226008
tert-butyl 5-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]-3-(3-morpholin-4-yl-3-oxopropyl)indole-1-carboxylate
CID 67227766
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid
CID 67227308

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate?
The IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate (CID 67227509) is methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate.
What is the SMILES notation for methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate?
The canonical SMILES for methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate is COC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate?
The InChIKey is KBHOYGRRAYDEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN3O5/c1-43-37(42)35-15-10-31(26-36(35)46-33-13-11-32(12-14-33)45-25-22-39-20-23-44-24-21-39)41-18-16-40(17-19-41)27-29-4-2-3-5-34(29)28-6-8-30(38)9-7-28/h2-15,26H,16-25,27H2,1H3.
What are the key properties of methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate?
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate has a molecular weight of 642.20 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate is sourced from PubChem (CID 67227509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).