tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate

C40H45ClN4O5 — CID 67227039

IUPACtert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C40H45ClN4O5/c1-40(2,3)50-39(47)45-25-23-43(24-26-45)32-13-16-34(17-14-32)49-37-27-33(15-18-36(37)38(46)48-4)44-21-19-42(20-22-44)28-30-7-5-6-8-35(30)29-9-11-31(41)12-10-29/h5-18,27H,19-26,28H2,1-4H3
InChIKeyQEEHARVCUCQIGQ-UHFFFAOYSA-N
MW697.28 g/mol
LogP7.97
Rot. Bonds8

About tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate (PubChem CID 67227039) has the molecular formula C40H45ClN4O5 and a molecular weight of 697.28 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
PubChem CID67227039
Molecular FormulaC40H45ClN4O5
Molecular Weight697.28 g/mol
Exact Mass696.31
IUPAC Nametert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C40H45ClN4O5/c1-40(2,3)50-39(47)45-25-23-43(24-26-45)32-13-16-34(17-14-32)49-37-27-33(15-18-36(37)38(46)48-4)44-21-19-42(20-22-44)28-30-7-5-6-8-35(30)29-9-11-31(41)12-10-29/h5-18,27H,19-26,28H2,1-4H3
InChIKeyQEEHARVCUCQIGQ-UHFFFAOYSA-N
XLogP7.97
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.28
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
methyl 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67227610
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
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
CID 67227509
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-[2-(dimethylamino)-2-oxoethoxy]phenoxy]benzoate
CID 67227208
tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 170584300
methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67144773
methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate
CID 174643206
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 tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate (CID 67227039) is tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate?
The InChIKey is QEEHARVCUCQIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN4O5/c1-40(2,3)50-39(47)45-25-23-43(24-26-45)32-13-16-34(17-14-32)49-37-27-33(15-18-36(37)38(46)48-4)44-21-19-42(20-22-44)28-30-7-5-6-8-35(30)29-9-11-31(41)12-10-29/h5-18,27H,19-26,28H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 697.28 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67227039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).