butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

C27H34ClNO4 — CID 150602156

About butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 150602156) has the molecular formula C27H34ClNO4 and a molecular weight of 472.03 g/mol. Its IUPAC name is butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

• Compound Name: butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
• PubChem CID: 150602156
• Molecular Formula: C27H34ClNO4
• Molecular Weight: 472.03 g/mol
• Exact Mass: 471.22
• IUPAC Name: butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
• SMILES: CCCCOC(=O)CCN1CCC2(CC1)COc1ccc(OCc3c(C)cccc3Cl)cc12
• InChI: InChI=1S/C27H34ClNO4/c1-3-4-16-31-26(30)10-13-29-14-11-27(12-15-29)19-33-25-9-8-21(17-23(25)27)32-18-22-20(2)6-5-7-24(22)28/h5-9,17H,3-4,10-16,18-19H2,1-2H3
• InChIKey: ISCGBDJVTZYQOG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.03
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The IUPAC name of butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 150602156) is butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

What is the SMILES notation for butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The canonical SMILES for butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CCCCOC(=O)CCN1CCC2(CC1)COc1ccc(OCc3c(C)cccc3Cl)cc12.

What is the InChIKey of butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The InChIKey is ISCGBDJVTZYQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO4/c1-3-4-16-31-26(30)10-13-29-14-11-27(12-15-29)19-33-25-9-8-21(17-23(25)27)32-18-22-20(2)6-5-7-24(22)28/h5-9,17H,3-4,10-16,18-19H2,1-2H3.

What are the key properties of butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 472.03 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-[5-[(2-chloro-6-methylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 150602156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).