tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate

C32H35ClN2O5 — CID 142715845

IUPACtert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3cc4cc(Oc5ccc(Cl)cc5)ccc4o3)cc2)CC1
InChIInChI=1S/C32H35ClN2O5/c1-32(2,3)40-31(36)35-18-16-34(17-19-35)15-4-20-37-26-9-5-23(6-10-26)30-22-24-21-28(13-14-29(24)39-30)38-27-11-7-25(33)8-12-27/h5-14,21-22H,4,15-20H2,1-3H3
InChIKeyZBBUPGFJVRQNDE-UHFFFAOYSA-N
MW563.09 g/mol
LogP7.87
Rot. Bonds8

About tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 142715845) has the molecular formula C32H35ClN2O5 and a molecular weight of 563.09 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate
PubChem CID142715845
Molecular FormulaC32H35ClN2O5
Molecular Weight563.09 g/mol
Exact Mass562.22
IUPAC Nametert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3cc4cc(Oc5ccc(Cl)cc5)ccc4o3)cc2)CC1
InChIInChI=1S/C32H35ClN2O5/c1-32(2,3)40-31(36)35-18-16-34(17-19-35)15-4-20-37-26-9-5-23(6-10-26)30-22-24-21-28(13-14-29(24)39-30)38-27-11-7-25(33)8-12-27/h5-14,21-22H,4,15-20H2,1-3H3
InChIKeyZBBUPGFJVRQNDE-UHFFFAOYSA-N
XLogP7.87
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.09
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate (CID 142715845) is tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3cc4cc(Oc5ccc(Cl)cc5)ccc4o3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate?
The InChIKey is ZBBUPGFJVRQNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O5/c1-32(2,3)40-31(36)35-18-16-34(17-19-35)15-4-20-37-26-9-5-23(6-10-26)30-22-24-21-28(13-14-29(24)39-30)38-27-11-7-25(33)8-12-27/h5-14,21-22H,4,15-20H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 563.09 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[5-(4-chlorophenoxy)-1-benzofuran-2-yl]phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 142715845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).