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

C19H15NO6 — CID 1082766

IUPAC2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3C(=O)O)ccc12
InChIInChI=1S/C19H15NO6/c1-11-8-18(22)26-16-9-12(6-7-13(11)16)25-10-17(21)20-15-5-3-2-4-14(15)19(23)24/h2-9H,10H2,1H3,(H,20,21)(H,23,24)
InChIKeyGPHJQDKXLYHCQR-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.82
Rot. Bonds5

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

2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid (PubChem CID 1082766) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid
PubChem CID1082766
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3C(=O)O)ccc12
InChIInChI=1S/C19H15NO6/c1-11-8-18(22)26-16-9-12(6-7-13(11)16)25-10-17(21)20-15-5-3-2-4-14(15)19(23)24/h2-9H,10H2,1H3,(H,20,21)(H,23,24)
InChIKeyGPHJQDKXLYHCQR-UHFFFAOYSA-N
XLogP2.82
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid (CID 1082766) is 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid is Cc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3C(=O)O)ccc12.
What is the InChIKey of 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid?
The InChIKey is GPHJQDKXLYHCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-11-8-18(22)26-16-9-12(6-7-13(11)16)25-10-17(21)20-15-5-3-2-4-14(15)19(23)24/h2-9H,10H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid?
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid has a molecular weight of 353.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 1082766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).