tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

About tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655118) has the molecular formula C30H35Cl2NO3 and a molecular weight of 528.52 g/mol. Its IUPAC name is tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Name	tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID	66655118
Molecular Formula	C30H35Cl2NO3
Molecular Weight	528.52 g/mol
Exact Mass	527.20
IUPAC Name	tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILES	CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cc(C4CC4)cc3Cl)ccc12
InChI	InChI=1S/C30H35Cl2NO3/c1-29(2,3)36-28(34)10-13-33-14-11-30(12-15-33)19-35-27-16-20(5-9-24(27)30)4-8-23-25(31)17-22(18-26(23)32)21-6-7-21/h4-5,8-9,16-18,21H,6-7,10-15,19H2,1-3H3/b8-4+
InChIKey	VPCSTPZZSCRFRJ-XBXARRHUSA-N
XLogP	7.50
TPSA	38.77 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The IUPAC name of tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655118) is tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The canonical SMILES for tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cc(C4CC4)cc3Cl)ccc12.

What is the InChIKey of tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The InChIKey is VPCSTPZZSCRFRJ-XBXARRHUSA-N. The full InChI is InChI=1S/C30H35Cl2NO3/c1-29(2,3)36-28(34)10-13-33-14-11-30(12-15-33)19-35-27-16-20(5-9-24(27)30)4-8-23-25(31)17-22(18-26(23)32)21-6-7-21/h4-5,8-9,16-18,21H,6-7,10-15,19H2,1-3H3/b8-4+.

What are the key properties of tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 528.52 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).