4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid

C39H43ClN4O5 — CID 67226008

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)O)cc2)CC1
InChIInChI=1S/C39H43ClN4O5/c1-39(2,3)49-38(47)44-24-22-42(23-25-44)31-12-15-33(16-13-31)48-36-26-32(14-17-35(36)37(45)46)43-20-18-41(19-21-43)27-29-6-4-5-7-34(29)28-8-10-30(40)11-9-28/h4-17,26H,18-25,27H2,1-3H3,(H,45,46)
InChIKeyYSCJXRRNOOLYKM-UHFFFAOYSA-N
MW683.25 g/mol
LogP7.88
Rot. Bonds8

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid (PubChem CID 67226008) has the molecular formula C39H43ClN4O5 and a molecular weight of 683.25 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
PubChem CID67226008
Molecular FormulaC39H43ClN4O5
Molecular Weight683.25 g/mol
Exact Mass682.29
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)O)cc2)CC1
InChIInChI=1S/C39H43ClN4O5/c1-39(2,3)49-38(47)44-24-22-42(23-25-44)31-12-15-33(16-13-31)48-36-26-32(14-17-35(36)37(45)46)43-20-18-41(19-21-43)27-29-6-4-5-7-34(29)28-8-10-30(40)11-9-28/h4-17,26H,18-25,27H2,1-3H3,(H,45,46)
InChIKeyYSCJXRRNOOLYKM-UHFFFAOYSA-N
XLogP7.88
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.25
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid?
The IUPAC name of 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) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid?
The InChIKey is YSCJXRRNOOLYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClN4O5/c1-39(2,3)49-38(47)44-24-22-42(23-25-44)31-12-15-33(16-13-31)48-36-26-32(14-17-35(36)37(45)46)43-20-18-41(19-21-43)27-29-6-4-5-7-34(29)28-8-10-30(40)11-9-28/h4-17,26H,18-25,27H2,1-3H3,(H,45,46).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid?
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid has a molecular weight of 683.25 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid is sourced from PubChem (CID 67226008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).