2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid

C19H15NO7 — CID 1319780

IUPAC2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(O)c(C(=O)O)c3)ccc12
InChIInChI=1S/C19H15NO7/c1-10-6-18(23)27-16-8-12(3-4-13(10)16)26-9-17(22)20-11-2-5-15(21)14(7-11)19(24)25/h2-8,21H,9H2,1H3,(H,20,22)(H,24,25)
InChIKeyOAEIFWRUWWMEQK-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.52
Rot. Bonds5

About 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid

2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid (PubChem CID 1319780) has the molecular formula C19H15NO7 and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid
PubChem CID1319780
Molecular FormulaC19H15NO7
Molecular Weight369.33 g/mol
Exact Mass369.08
IUPAC Name2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(O)c(C(=O)O)c3)ccc12
InChIInChI=1S/C19H15NO7/c1-10-6-18(23)27-16-8-12(3-4-13(10)16)26-9-17(22)20-11-2-5-15(21)14(7-11)19(24)25/h2-8,21H,9H2,1H3,(H,20,22)(H,24,25)
InChIKeyOAEIFWRUWWMEQK-UHFFFAOYSA-N
XLogP2.52
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid (CID 1319780) is 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid is Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(O)c(C(=O)O)c3)ccc12.
What is the InChIKey of 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid?
The InChIKey is OAEIFWRUWWMEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO7/c1-10-6-18(23)27-16-8-12(3-4-13(10)16)26-9-17(22)20-11-2-5-15(21)14(7-11)19(24)25/h2-8,21H,9H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid?
2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid has a molecular weight of 369.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 1319780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).