2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid

C30H32ClNO7 — CID 68958647

About 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid

2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid (PubChem CID 68958647) has the molecular formula C30H32ClNO7 and a molecular weight of 554.04 g/mol. Its IUPAC name is 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid
• PubChem CID: 68958647
• Molecular Formula: C30H32ClNO7
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.19
• IUPAC Name: 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid
• SMILES: COc1ccc(COc2ccc(C(=O)O)c(OC[C@H](O)CN3CCC4(CC3)OCc3cc(Cl)ccc34)c2)cc1
• InChI: InChI=1S/C30H32ClNO7/c1-36-24-5-2-20(3-6-24)17-37-25-7-8-26(29(34)35)28(15-25)38-19-23(33)16-32-12-10-30(11-13-32)27-9-4-22(31)14-21(27)18-39-30/h2-9,14-15,23,33H,10-13,16-19H2,1H3,(H,34,35)/t23-/m1/s1
• InChIKey: YNGXEHLRXQKBCD-HSZRJFAPSA-N
• XLogP: 4.89
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid?

The IUPAC name of 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid (CID 68958647) is 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid.

What is the SMILES notation for 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid?

The canonical SMILES for 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid is COc1ccc(COc2ccc(C(=O)O)c(OC[C@H](O)CN3CCC4(CC3)OCc3cc(Cl)ccc34)c2)cc1.

What is the InChIKey of 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid?

The InChIKey is YNGXEHLRXQKBCD-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H32ClNO7/c1-36-24-5-2-20(3-6-24)17-37-25-7-8-26(29(34)35)28(15-25)38-19-23(33)16-32-12-10-30(11-13-32)27-9-4-22(31)14-21(27)18-39-30/h2-9,14-15,23,33H,10-13,16-19H2,1H3,(H,34,35)/t23-/m1/s1.

What are the key properties of 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid?

2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid has a molecular weight of 554.04 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoic acid is sourced from PubChem (CID 68958647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).