2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid

C26H30Cl2N2O6 — CID 71054766

About 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid

2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid (PubChem CID 71054766) has the molecular formula C26H30Cl2N2O6 and a molecular weight of 537.44 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid
• PubChem CID: 71054766
• Molecular Formula: C26H30Cl2N2O6
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.15
• IUPAC Name: 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid
• SMILES: O=C(O)Cc1cc(Cl)c(OCCO)cc1N1CC(O)C(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1
• InChI: InChI=1S/C26H30Cl2N2O6/c27-18-1-2-23-17(9-18)13-26(36-23)3-5-29(6-4-26)21-14-30(15-22(21)32)20-12-24(35-8-7-31)19(28)10-16(20)11-25(33)34/h1-2,9-10,12,21-22,31-32H,3-8,11,13-15H2,(H,33,34)
• InChIKey: BFDVXTGZNBWOTM-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 102.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid?

The IUPAC name of 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid (CID 71054766) is 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid.

What is the SMILES notation for 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid?

The canonical SMILES for 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid is O=C(O)Cc1cc(Cl)c(OCCO)cc1N1CC(O)C(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1.

What is the InChIKey of 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid?

The InChIKey is BFDVXTGZNBWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O6/c27-18-1-2-23-17(9-18)13-26(36-23)3-5-29(6-4-26)21-14-30(15-22(21)32)20-12-24(35-8-7-31)19(28)10-16(20)11-25(33)34/h1-2,9-10,12,21-22,31-32H,3-8,11,13-15H2,(H,33,34).

What are the key properties of 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid?

2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid has a molecular weight of 537.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid is sourced from PubChem (CID 71054766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).