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

C22H15BrFNO6 — CID 89277975

IUPAC3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(F)Br)c1C1=C2C=CC(O)=CC2Oc2cc(O)ccc21
InChIInChI=1S/C22H15BrFNO6/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)
InChIKeyJBGKDNCCYGTHCL-UHFFFAOYSA-N
MW488.27 g/mol
LogP4.29
Rot. Bonds4

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

3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid (PubChem CID 89277975) has the molecular formula C22H15BrFNO6 and a molecular weight of 488.27 g/mol. Its IUPAC name is 3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid
PubChem CID89277975
Molecular FormulaC22H15BrFNO6
Molecular Weight488.27 g/mol
Exact Mass487.01
IUPAC Name3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(F)Br)c1C1=C2C=CC(O)=CC2Oc2cc(O)ccc21
InChIInChI=1S/C22H15BrFNO6/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)
InChIKeyJBGKDNCCYGTHCL-UHFFFAOYSA-N
XLogP4.29
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.27
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-dihydroxy-4aH-xanthen-9-yl)-3-[(2-fluoro-2-iodoacetyl)amino]benzoic acid
CID 24966315
3-[(2,2-difluoro-3-iodopropanoyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid
CID 24966673
3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 91482302
2-[(2,2-difluoroacetyl)amino]-5-hydroxybenzoic acid
CID 103513232
2-[(4aS,9R)-3,6-dihydroxy-9,9a-dihydro-4aH-xanthen-9-yl]benzoic acid
CID 146337732
2-bromo-2-fluoro-N-naphthalen-1-ylacetamide
CID 163361767
3-[(2,2-difluoro-2-iodoacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87718817
2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid
CID 175832726
2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid
CID 59993934
2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]benzoic acid
CID 589696
3-[(2-fluoro-4-hydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107675143
N-(6-hydroxynaphthalen-1-yl)-2-methylpropanamide
CID 170421531

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid?
The IUPAC name of 3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid (CID 89277975) is 3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid?
The canonical SMILES for 3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid is O=C(O)c1cccc(NC(=O)C(F)Br)c1C1=C2C=CC(O)=CC2Oc2cc(O)ccc21.
What is the InChIKey of 3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid?
The InChIKey is JBGKDNCCYGTHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFNO6/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 3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid?
3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid has a molecular weight of 488.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 89277975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).