2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid

C19H15NO6 — CID 21235325

IUPAC2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid
SMILESCOc1ccc2oc(=O)c(C(=O)N(C)c3ccccc3C(=O)O)cc2c1
InChIInChI=1S/C19H15NO6/c1-20(15-6-4-3-5-13(15)18(22)23)17(21)14-10-11-9-12(25-2)7-8-16(11)26-19(14)24/h3-10H,1-2H3,(H,22,23)
InChIKeyRZZVRKPONNOJEJ-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.78
Rot. Bonds4

About 2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid

2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid (PubChem CID 21235325) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid
PubChem CID21235325
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid
SMILESCOc1ccc2oc(=O)c(C(=O)N(C)c3ccccc3C(=O)O)cc2c1
InChIInChI=1S/C19H15NO6/c1-20(15-6-4-3-5-13(15)18(22)23)17(21)14-10-11-9-12(25-2)7-8-16(11)26-19(14)24/h3-10H,1-2H3,(H,22,23)
InChIKeyRZZVRKPONNOJEJ-UHFFFAOYSA-N
XLogP2.78
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
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-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid?
The IUPAC name of 2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid (CID 21235325) is 2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid.
What is the SMILES notation for 2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid?
The canonical SMILES for 2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid is COc1ccc2oc(=O)c(C(=O)N(C)c3ccccc3C(=O)O)cc2c1.
What is the InChIKey of 2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid?
The InChIKey is RZZVRKPONNOJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-20(15-6-4-3-5-13(15)18(22)23)17(21)14-10-11-9-12(25-2)7-8-16(11)26-19(14)24/h3-10H,1-2H3,(H,22,23).
What are the key properties of 2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid?
2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid has a molecular weight of 353.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-oxochromene-3-carbonyl)-methylamino]benzoic acid is sourced from PubChem (CID 21235325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).