7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid

C18H15NO4 — CID 72696735

IUPAC7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C18H15NO4/c1-19(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(20)21)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H,20,21)
InChIKeyXTKDQPFUOFAMRL-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.13
Rot. Bonds4

About 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid

7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid (PubChem CID 72696735) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid
PubChem CID72696735
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C18H15NO4/c1-19(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(20)21)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H,20,21)
InChIKeyXTKDQPFUOFAMRL-UHFFFAOYSA-N
XLogP3.13
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid (CID 72696735) is 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid is CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid?
The InChIKey is XTKDQPFUOFAMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-19(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(20)21)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid?
7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 72696735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).