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

C18H13NO6 — CID 751740

IUPAC3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
SMILESCOc1ccc2oc(=O)c(C(=O)Nc3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C18H13NO6/c1-24-13-5-6-15-11(8-13)9-14(18(23)25-15)16(20)19-12-4-2-3-10(7-12)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyRYZNKSQDEIFVJI-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.75
Rot. Bonds4

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

3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid (PubChem CID 751740) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
PubChem CID751740
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
SMILESCOc1ccc2oc(=O)c(C(=O)Nc3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C18H13NO6/c1-24-13-5-6-15-11(8-13)9-14(18(23)25-15)16(20)19-12-4-2-3-10(7-12)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyRYZNKSQDEIFVJI-UHFFFAOYSA-N
XLogP2.75
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.75
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 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid (CID 751740) is 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid is COc1ccc2oc(=O)c(C(=O)Nc3cccc(C(=O)O)c3)cc2c1.
What is the InChIKey of 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid?
The InChIKey is RYZNKSQDEIFVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-24-13-5-6-15-11(8-13)9-14(18(23)25-15)16(20)19-12-4-2-3-10(7-12)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid?
3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid has a molecular weight of 339.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 751740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).