2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid

C25H29ClN2O7 — CID 42602403

About 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid

2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid (PubChem CID 42602403) has the molecular formula C25H29ClN2O7 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid
• PubChem CID: 42602403
• Molecular Formula: C25H29ClN2O7
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid
• SMILES: CC(=O)Nc1ccc(OCC(=O)O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C25H29ClN2O7/c1-16(29)27-21-4-3-20(33-15-24(31)32)11-23(21)34-14-19(30)13-28-8-6-25(7-9-28)12-17-10-18(26)2-5-22(17)35-25/h2-5,10-11,19,30H,6-9,12-15H2,1H3,(H,27,29)(H,31,32)/t19-/m0/s1
• InChIKey: YSRCFGHVNSCDIJ-IBGZPJMESA-N
• XLogP: 2.97
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid?

The IUPAC name of 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid (CID 42602403) is 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid is CC(=O)Nc1ccc(OCC(=O)O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

What is the InChIKey of 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid?

The InChIKey is YSRCFGHVNSCDIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29ClN2O7/c1-16(29)27-21-4-3-20(33-15-24(31)32)11-23(21)34-14-19(30)13-28-8-6-25(7-9-28)12-17-10-18(26)2-5-22(17)35-25/h2-5,10-11,19,30H,6-9,12-15H2,1H3,(H,27,29)(H,31,32)/t19-/m0/s1.

What are the key properties of 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid?

2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid has a molecular weight of 504.97 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid is sourced from PubChem (CID 42602403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).