2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid

C22H15FINO6 — CID 24966315

IUPAC2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(F)I)c1C1=C2C=CC(O)=CC2Oc2cc(O)ccc21
InChIInChI=1S/C22H15FINO6/c23-20(24)21(28)25-15-3-1-2-14(22(29)30)19(15)18-12-6-4-10(26)8-16(12)31-17-9-11(27)5-7-13(17)18/h1-9,16,20,26-27H,(H,25,28)(H,29,30)
InChIKeyACLJDEKJFVTQNO-UHFFFAOYSA-N
MW535.27 g/mol
LogP4.33
Rot. Bonds4

About 2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid

2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid (PubChem CID 24966315) has the molecular formula C22H15FINO6 and a molecular weight of 535.27 g/mol. Its IUPAC name is 2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid
PubChem CID24966315
Molecular FormulaC22H15FINO6
Molecular Weight535.27 g/mol
Exact Mass534.99
IUPAC Name2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(F)I)c1C1=C2C=CC(O)=CC2Oc2cc(O)ccc21
InChIInChI=1S/C22H15FINO6/c23-20(24)21(28)25-15-3-1-2-14(22(29)30)19(15)18-12-6-4-10(26)8-16(12)31-17-9-11(27)5-7-13(17)18/h1-9,16,20,26-27H,(H,25,28)(H,29,30)
InChIKeyACLJDEKJFVTQNO-UHFFFAOYSA-N
XLogP4.33
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.27
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid?
The IUPAC name of 2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid (CID 24966315) is 2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid.
What is the SMILES notation for 2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid?
The canonical SMILES for 2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)C(F)I)c1C1=C2C=CC(O)=CC2Oc2cc(O)ccc21.
What is the InChIKey of 2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid?
The InChIKey is ACLJDEKJFVTQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FINO6/c23-20(24)21(28)25-15-3-1-2-14(22(29)30)19(15)18-12-6-4-10(26)8-16(12)31-17-9-11(27)5-7-13(17)18/h1-9,16,20,26-27H,(H,25,28)(H,29,30).
What are the key properties of 2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid?
2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid has a molecular weight of 535.27 g/mol, XLogP of 4.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid is sourced from PubChem (CID 24966315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).