4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid

C19H13N3O5 — CID 122192678

IUPAC4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C19H13N3O5/c23-18-8-4-12-3-7-16(9-17(12)27-18)26-11-14-10-22(21-20-14)15-5-1-13(2-6-15)19(24)25/h1-10H,11H2,(H,24,25)
InChIKeyBTZBYLGUPBBXFY-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.65
Rot. Bonds5

About 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid

4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid (PubChem CID 122192678) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid
PubChem CID122192678
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C19H13N3O5/c23-18-8-4-12-3-7-16(9-17(12)27-18)26-11-14-10-22(21-20-14)15-5-1-13(2-6-15)19(24)25/h1-10H,11H2,(H,24,25)
InChIKeyBTZBYLGUPBBXFY-UHFFFAOYSA-N
XLogP2.65
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid (CID 122192678) is 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1.
What is the InChIKey of 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid?
The InChIKey is BTZBYLGUPBBXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5/c23-18-8-4-12-3-7-16(9-17(12)27-18)26-11-14-10-22(21-20-14)15-5-1-13(2-6-15)19(24)25/h1-10H,11H2,(H,24,25).
What are the key properties of 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid?
4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid has a molecular weight of 363.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 122192678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).