3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C22H12F2INO6 — CID 87718817

IUPAC3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(F)(F)I)c1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H12F2INO6/c23-22(24,25)21(31)26-15-3-1-2-14(20(29)30)19(15)18-12-6-4-10(27)8-16(12)32-17-9-11(28)5-7-13(17)18/h1-9,27H,(H,26,31)(H,29,30)
InChIKeyOFQLROQYJMBCQG-UHFFFAOYSA-N
MW551.24 g/mol
LogP4.93
Rot. Bonds4

About 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 87718817) has the molecular formula C22H12F2INO6 and a molecular weight of 551.24 g/mol. Its IUPAC name is 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID87718817
Molecular FormulaC22H12F2INO6
Molecular Weight551.24 g/mol
Exact Mass550.97
IUPAC Name3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(F)(F)I)c1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H12F2INO6/c23-22(24,25)21(31)26-15-3-1-2-14(20(29)30)19(15)18-12-6-4-10(27)8-16(12)32-17-9-11(28)5-7-13(17)18/h1-9,27H,(H,26,31)(H,29,30)
InChIKeyOFQLROQYJMBCQG-UHFFFAOYSA-N
XLogP4.93
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.24
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-Amino-2-(6-Hydroxy-3-Oxo-3h-Xanthen-9-Yl)benzoic Acid
CID 5138213
Fluorescein 5-maleimide
CID 122038
trifluoromethyl 10-methoxy-4-methyl-2,5-dioxo-1H-chromeno[3,4-f]quinoline-9-carboxylate
CID 44448685
fl-SAHA
CID 122197913
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)benzamide
CID 19074003
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)prop-2-enamide
CID 21999528
Acetamidofluorescein
CID 134089
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
CID 3283879
4-Amino-2-(6-hydroxy-3-oxoxanthen-9-yl)benzoic acid
CID 3342878
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-(methanethioylamino)benzoic acid
CID 5288219
2-[2-[3-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]-2-oxoethyl]benzoic acid
CID 14523550
(E)-4-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-4-oxobut-2-enoic acid
CID 15372227

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 87718817) is 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1cccc(NC(=O)C(F)(F)I)c1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is OFQLROQYJMBCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F2INO6/c23-22(24,25)21(31)26-15-3-1-2-14(20(29)30)19(15)18-12-6-4-10(27)8-16(12)32-17-9-11(28)5-7-13(17)18/h1-9,27H,(H,26,31)(H,29,30).
What are the key properties of 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 551.24 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 87718817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).