3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol

C22H19Cl2N3O3 — CID 91896614

About 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol

3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol (PubChem CID 91896614) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol
• PubChem CID: 91896614
• Molecular Formula: C22H19Cl2N3O3
• Molecular Weight: 444.32 g/mol
• Exact Mass: 443.08
• IUPAC Name: 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol
• SMILES: Oc1cc(N2CCC(c3nc4ccccc4o3)CC2)c(O)n1-c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C22H19Cl2N3O3/c23-14-9-15(24)11-16(10-14)27-20(28)12-18(22(27)29)26-7-5-13(6-8-26)21-25-17-3-1-2-4-19(17)30-21/h1-4,9-13,28-29H,5-8H2
• InChIKey: PJFOYCWLPFCFDX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.32
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol?

The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol (CID 91896614) is 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol.

What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol?

The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol is Oc1cc(N2CCC(c3nc4ccccc4o3)CC2)c(O)n1-c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol?

The InChIKey is PJFOYCWLPFCFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c23-14-9-15(24)11-16(10-14)27-20(28)12-18(22(27)29)26-7-5-13(6-8-26)21-25-17-3-1-2-4-19(17)30-21/h1-4,9-13,28-29H,5-8H2.

What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol?

3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol has a molecular weight of 444.32 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol is sourced from PubChem (CID 91896614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).