2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide

C22H14INO6 — CID 68662569

IUPAC2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide
SMILESNC(=O)C(I)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H14INO6/c23-19(20(24)27)10-1-4-13-16(7-10)22(30-21(13)28)14-5-2-11(25)8-17(14)29-18-9-12(26)3-6-15(18)22/h1-9,19,25-26H,(H2,24,27)
InChIKeyCXDVRDLFVWTORB-UHFFFAOYSA-N
MW515.26 g/mol
LogP3.63
Rot. Bonds2

About 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide

2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide (PubChem CID 68662569) has the molecular formula C22H14INO6 and a molecular weight of 515.26 g/mol. Its IUPAC name is 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide.

Molecular Properties

Compound Name2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide
PubChem CID68662569
Molecular FormulaC22H14INO6
Molecular Weight515.26 g/mol
Exact Mass514.99
IUPAC Name2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide
SMILESNC(=O)C(I)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H14INO6/c23-19(20(24)27)10-1-4-13-16(7-10)22(30-21(13)28)14-5-2-11(25)8-17(14)29-18-9-12(26)3-6-15(18)22/h1-9,19,25-26H,(H2,24,27)
InChIKeyCXDVRDLFVWTORB-UHFFFAOYSA-N
XLogP3.63
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.26
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide?
The IUPAC name of 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide (CID 68662569) is 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide.
What is the SMILES notation for 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide?
The canonical SMILES for 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide is NC(=O)C(I)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide?
The InChIKey is CXDVRDLFVWTORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14INO6/c23-19(20(24)27)10-1-4-13-16(7-10)22(30-21(13)28)14-5-2-11(25)8-17(14)29-18-9-12(26)3-6-15(18)22/h1-9,19,25-26H,(H2,24,27).
What are the key properties of 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide?
2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide has a molecular weight of 515.26 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide is sourced from PubChem (CID 68662569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).