2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid

C22H14INO6 — CID 3283879

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
SMILESO=C(CI)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C22H14INO6/c23-10-20(27)24-11-1-4-14(17(7-11)22(28)29)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21/h1-9,25H,10H2,(H,24,27)(H,28,29)
InChIKeyDUQLKRKDRMHZGX-UHFFFAOYSA-N
MW515.26 g/mol
LogP4.34
Rot. Bonds4

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid (PubChem CID 3283879) has the molecular formula C22H14INO6 and a molecular weight of 515.26 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
PubChem CID3283879
Molecular FormulaC22H14INO6
Molecular Weight515.26 g/mol
Exact Mass514.99
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
SMILESO=C(CI)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C22H14INO6/c23-10-20(27)24-11-1-4-14(17(7-11)22(28)29)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21/h1-9,25H,10H2,(H,24,27)(H,28,29)
InChIKeyDUQLKRKDRMHZGX-UHFFFAOYSA-N
XLogP4.34
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.26
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid (CID 3283879) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid is O=C(CI)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid?
The InChIKey is DUQLKRKDRMHZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14INO6/c23-10-20(27)24-11-1-4-14(17(7-11)22(28)29)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21/h1-9,25H,10H2,(H,24,27)(H,28,29).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid has a molecular weight of 515.26 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid is sourced from PubChem (CID 3283879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).