3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol

C21H21Cl2N3O2 — CID 91046232

IUPAC3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESOc1cc(-c2cccc(Cl)c2)c(O)n1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21Cl2N3O2/c22-16-4-6-18(7-5-16)25-10-8-24(9-11-25)14-26-20(27)13-19(21(26)28)15-2-1-3-17(23)12-15/h1-7,12-13,27-28H,8-11,14H2
InChIKeyFHQBDGINKTZFDV-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.65
Rot. Bonds4

About 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol

3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol (PubChem CID 91046232) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
PubChem CID91046232
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol
SMILESOc1cc(-c2cccc(Cl)c2)c(O)n1CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21Cl2N3O2/c22-16-4-6-18(7-5-16)25-10-8-24(9-11-25)14-26-20(27)13-19(21(26)28)15-2-1-3-17(23)12-15/h1-7,12-13,27-28H,8-11,14H2
InChIKeyFHQBDGINKTZFDV-UHFFFAOYSA-N
XLogP4.65
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The IUPAC name of 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol (CID 91046232) is 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol is Oc1cc(-c2cccc(Cl)c2)c(O)n1CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
The InChIKey is FHQBDGINKTZFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c22-16-4-6-18(7-5-16)25-10-8-24(9-11-25)14-26-20(27)13-19(21(26)28)15-2-1-3-17(23)12-15/h1-7,12-13,27-28H,8-11,14H2.
What are the key properties of 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol?
3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol has a molecular weight of 418.32 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 91046232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).