2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride

C26H20ClNO5 — CID 87100165

IUPAC2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride
SMILESO=C(Cl)COc1cccc(CN2C(=O)C3(COc4cc5c(cc43)CCO5)c3ccccc32)c1
InChIInChI=1S/C26H20ClNO5/c27-24(29)14-32-18-5-3-4-16(10-18)13-28-21-7-2-1-6-19(21)26(25(28)30)15-33-23-12-22-17(8-9-31-22)11-20(23)26/h1-7,10-12H,8-9,13-15H2
InChIKeyTUHYZWFTKBMONT-UHFFFAOYSA-N
MW461.90 g/mol
LogP3.99
Rot. Bonds5

About 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride

2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride (PubChem CID 87100165) has the molecular formula C26H20ClNO5 and a molecular weight of 461.90 g/mol. Its IUPAC name is 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride.

Molecular Properties

Compound Name2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride
PubChem CID87100165
Molecular FormulaC26H20ClNO5
Molecular Weight461.90 g/mol
Exact Mass461.10
IUPAC Name2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride
SMILESO=C(Cl)COc1cccc(CN2C(=O)C3(COc4cc5c(cc43)CCO5)c3ccccc32)c1
InChIInChI=1S/C26H20ClNO5/c27-24(29)14-32-18-5-3-4-16(10-18)13-28-21-7-2-1-6-19(21)26(25(28)30)15-33-23-12-22-17(8-9-31-22)11-20(23)26/h1-7,10-12H,8-9,13-15H2
InChIKeyTUHYZWFTKBMONT-UHFFFAOYSA-N
XLogP3.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride?
The IUPAC name of 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride (CID 87100165) is 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride.
What is the SMILES notation for 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride?
The canonical SMILES for 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride is O=C(Cl)COc1cccc(CN2C(=O)C3(COc4cc5c(cc43)CCO5)c3ccccc32)c1.
What is the InChIKey of 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride?
The InChIKey is TUHYZWFTKBMONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO5/c27-24(29)14-32-18-5-3-4-16(10-18)13-28-21-7-2-1-6-19(21)26(25(28)30)15-33-23-12-22-17(8-9-31-22)11-20(23)26/h1-7,10-12H,8-9,13-15H2.
What are the key properties of 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride?
2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride has a molecular weight of 461.90 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]phenoxy]acetyl chloride is sourced from PubChem (CID 87100165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).