7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate

C50H48N4O9S — CID 158722412

IUPAC7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate
SMILESO=C1Cc2cccc(N3CCN(Cc4cccc(-c5ccc(O)cc5)c4)CC3)c2O1.O=C1Cc2cccc(N3CCN(Cc4cccc(-c5ccc(OS(=O)(=O)O)cc5)c4)CC3)c2O1
InChIInChI=1S/C25H24N2O6S.C25H24N2O3/c28-24-16-21-5-2-6-23(25(21)32-24)27-13-11-26(12-14-27)17-18-3-1-4-20(15-18)19-7-9-22(10-8-19)33-34(29,30)31;28-22-9-7-19(8-10-22)20-4-1-3-18(15-20)17-26-11-13-27(14-12-26)23-6-2-5-21-16-24(29)30-25(21)23/h1-10,15H,11-14,16-17H2,(H,29,30,31);1-10,15,28H,11-14,16-17H2
InChIKeyIKBRLTCTCBXHQQ-UHFFFAOYSA-N
MW881.02 g/mol
LogP7.16
Rot. Bonds10

About 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate

7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate (PubChem CID 158722412) has the molecular formula C50H48N4O9S and a molecular weight of 881.02 g/mol. Its IUPAC name is 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate
PubChem CID158722412
Molecular FormulaC50H48N4O9S
Molecular Weight881.02 g/mol
Exact Mass880.31
IUPAC Name7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate
SMILESO=C1Cc2cccc(N3CCN(Cc4cccc(-c5ccc(O)cc5)c4)CC3)c2O1.O=C1Cc2cccc(N3CCN(Cc4cccc(-c5ccc(OS(=O)(=O)O)cc5)c4)CC3)c2O1
InChIInChI=1S/C25H24N2O6S.C25H24N2O3/c28-24-16-21-5-2-6-23(25(21)32-24)27-13-11-26(12-14-27)17-18-3-1-4-20(15-18)19-7-9-22(10-8-19)33-34(29,30)31;28-22-9-7-19(8-10-22)20-4-1-3-18(15-20)17-26-11-13-27(14-12-26)23-6-2-5-21-16-24(29)30-25(21)23/h1-10,15H,11-14,16-17H2,(H,29,30,31);1-10,15,28H,11-14,16-17H2
InChIKeyIKBRLTCTCBXHQQ-UHFFFAOYSA-N
XLogP7.16
TPSA149.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.02
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate?
The IUPAC name of 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate (CID 158722412) is 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate.
What is the SMILES notation for 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate?
The canonical SMILES for 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate is O=C1Cc2cccc(N3CCN(Cc4cccc(-c5ccc(O)cc5)c4)CC3)c2O1.O=C1Cc2cccc(N3CCN(Cc4cccc(-c5ccc(OS(=O)(=O)O)cc5)c4)CC3)c2O1.
What is the InChIKey of 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate?
The InChIKey is IKBRLTCTCBXHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S.C25H24N2O3/c28-24-16-21-5-2-6-23(25(21)32-24)27-13-11-26(12-14-27)17-18-3-1-4-20(15-18)19-7-9-22(10-8-19)33-34(29,30)31;28-22-9-7-19(8-10-22)20-4-1-3-18(15-20)17-26-11-13-27(14-12-26)23-6-2-5-21-16-24(29)30-25(21)23/h1-10,15H,11-14,16-17H2,(H,29,30,31);1-10,15,28H,11-14,16-17H2.
What are the key properties of 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate?
7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate has a molecular weight of 881.02 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[3-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1-benzofuran-2-one;[4-[3-[[4-(2-oxo-3H-1-benzofuran-7-yl)piperazin-1-yl]methyl]phenyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 158722412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).