2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid

C20H12FN3O5 — CID 25158398

IUPAC2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ncccc1F
InChIInChI=1S/C20H12FN3O5/c21-12-6-3-9-22-17(12)18(26)23-15-10(4-1-7-13(15)25)19-24-16-11(20(27)28)5-2-8-14(16)29-19/h1-9,25H,(H,23,26)(H,27,28)
InChIKeyITQQKVPQACKICU-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.68
Rot. Bonds4

About 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid

2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 25158398) has the molecular formula C20H12FN3O5 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID25158398
Molecular FormulaC20H12FN3O5
Molecular Weight393.33 g/mol
Exact Mass393.08
IUPAC Name2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ncccc1F
InChIInChI=1S/C20H12FN3O5/c21-12-6-3-9-22-17(12)18(26)23-15-10(4-1-7-13(15)25)19-24-16-11(20(27)28)5-2-8-14(16)29-19/h1-9,25H,(H,23,26)(H,27,28)
InChIKeyITQQKVPQACKICU-UHFFFAOYSA-N
XLogP3.68
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid (CID 25158398) is 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid is O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ncccc1F.
What is the InChIKey of 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is ITQQKVPQACKICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O5/c21-12-6-3-9-22-17(12)18(26)23-15-10(4-1-7-13(15)25)19-24-16-11(20(27)28)5-2-8-14(16)29-19/h1-9,25H,(H,23,26)(H,27,28).
What are the key properties of 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid?
2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 393.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluoropyridine-2-carbonyl)amino]-3-hydroxyphenyl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 25158398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).