3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C24H27NO6 — CID 66655777

IUPAC3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(OCC3COc4ccccc4O3)ccc12
InChIInChI=1S/C24H27NO6/c26-23(27)7-10-25-11-8-24(9-12-25)16-30-22-13-17(5-6-19(22)24)28-14-18-15-29-20-3-1-2-4-21(20)31-18/h1-6,13,18H,7-12,14-16H2,(H,26,27)
InChIKeyMPBXAJAMQRFCTE-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.11
Rot. Bonds6

About 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655777) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655777
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(OCC3COc4ccccc4O3)ccc12
InChIInChI=1S/C24H27NO6/c26-23(27)7-10-25-11-8-24(9-12-25)16-30-22-13-17(5-6-19(22)24)28-14-18-15-29-20-3-1-2-4-21(20)31-18/h1-6,13,18H,7-12,14-16H2,(H,26,27)
InChIKeyMPBXAJAMQRFCTE-UHFFFAOYSA-N
XLogP3.11
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655777) is 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(OCC3COc4ccccc4O3)ccc12.
What is the InChIKey of 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is MPBXAJAMQRFCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c26-23(27)7-10-25-11-8-24(9-12-25)16-30-22-13-17(5-6-19(22)24)28-14-18-15-29-20-3-1-2-4-21(20)31-18/h1-6,13,18H,7-12,14-16H2,(H,26,27).
What are the key properties of 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 425.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).