methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate

C31H33Cl2NO7 — CID 68965559

About methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate

methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate (PubChem CID 68965559) has the molecular formula C31H33Cl2NO7 and a molecular weight of 602.51 g/mol. Its IUPAC name is methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate
• PubChem CID: 68965559
• Molecular Formula: C31H33Cl2NO7
• Molecular Weight: 602.51 g/mol
• Exact Mass: 601.16
• IUPAC Name: methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate
• SMILES: COC(=O)c1cc(Cl)c(OCc2ccc(OC)cc2)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C31H33Cl2NO7/c1-37-24-6-3-20(4-7-24)18-39-29-15-28(25(14-26(29)33)30(36)38-2)40-19-23(35)17-34-11-9-31(10-12-34)16-21-13-22(32)5-8-27(21)41-31/h3-8,13-15,23,35H,9-12,16-19H2,1-2H3/t23-/m0/s1
• InChIKey: HATVQFRSGIBVIR-QHCPKHFHSA-N
• XLogP: 5.58
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate?

The IUPAC name of methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate (CID 68965559) is methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate.

What is the SMILES notation for methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate?

The canonical SMILES for methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate is COC(=O)c1cc(Cl)c(OCc2ccc(OC)cc2)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

What is the InChIKey of methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate?

The InChIKey is HATVQFRSGIBVIR-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33Cl2NO7/c1-37-24-6-3-20(4-7-24)18-39-29-15-28(25(14-26(29)33)30(36)38-2)40-19-23(35)17-34-11-9-31(10-12-34)16-21-13-22(32)5-8-27(21)41-31/h3-8,13-15,23,35H,9-12,16-19H2,1-2H3/t23-/m0/s1.

What are the key properties of methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate?

methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate has a molecular weight of 602.51 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 68965559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).