3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid

C16H15BFNO6 — CID 42610765

IUPAC3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid
SMILESO=C(NC(Cc1cccc(C(=O)O)c1O)B(O)O)c1ccc(F)cc1
InChIInChI=1S/C16H15BFNO6/c18-11-6-4-9(5-7-11)15(21)19-13(17(24)25)8-10-2-1-3-12(14(10)20)16(22)23/h1-7,13,20,24-25H,8H2,(H,19,21)(H,22,23)
InChIKeyVAPSLOAWIJHYGE-UHFFFAOYSA-N
MW347.11 g/mol
LogP0.58
Rot. Bonds6

About 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid

3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid (PubChem CID 42610765) has the molecular formula C16H15BFNO6 and a molecular weight of 347.11 g/mol. Its IUPAC name is 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid
PubChem CID42610765
Molecular FormulaC16H15BFNO6
Molecular Weight347.11 g/mol
Exact Mass347.10
IUPAC Name3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid
SMILESO=C(NC(Cc1cccc(C(=O)O)c1O)B(O)O)c1ccc(F)cc1
InChIInChI=1S/C16H15BFNO6/c18-11-6-4-9(5-7-11)15(21)19-13(17(24)25)8-10-2-1-3-12(14(10)20)16(22)23/h1-7,13,20,24-25H,8H2,(H,19,21)(H,22,23)
InChIKeyVAPSLOAWIJHYGE-UHFFFAOYSA-N
XLogP0.58
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.11
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid (CID 42610765) is 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid is O=C(NC(Cc1cccc(C(=O)O)c1O)B(O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid?
The InChIKey is VAPSLOAWIJHYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BFNO6/c18-11-6-4-9(5-7-11)15(21)19-13(17(24)25)8-10-2-1-3-12(14(10)20)16(22)23/h1-7,13,20,24-25H,8H2,(H,19,21)(H,22,23).
What are the key properties of 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid?
3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid has a molecular weight of 347.11 g/mol, XLogP of 0.58, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-borono-2-[(4-fluorobenzoyl)amino]ethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 42610765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).