3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid

C15H8ClFN2O2 — CID 103186630

IUPAC3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2nnc(Cl)c3ccccc23)c1
InChIInChI=1S/C15H8ClFN2O2/c16-14-12-4-2-1-3-11(12)13(18-19-14)8-5-9(15(20)21)7-10(17)6-8/h1-7H,(H,20,21)
InChIKeyGTXIDIBBDDWXOH-UHFFFAOYSA-N
MW302.69 g/mol
LogP3.79
Rot. Bonds2

About 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid

3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid (PubChem CID 103186630) has the molecular formula C15H8ClFN2O2 and a molecular weight of 302.69 g/mol. Its IUPAC name is 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid
PubChem CID103186630
Molecular FormulaC15H8ClFN2O2
Molecular Weight302.69 g/mol
Exact Mass302.03
IUPAC Name3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2nnc(Cl)c3ccccc23)c1
InChIInChI=1S/C15H8ClFN2O2/c16-14-12-4-2-1-3-11(12)13(18-19-14)8-5-9(15(20)21)7-10(17)6-8/h1-7H,(H,20,21)
InChIKeyGTXIDIBBDDWXOH-UHFFFAOYSA-N
XLogP3.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid (CID 103186630) is 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2nnc(Cl)c3ccccc23)c1.
What is the InChIKey of 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid?
The InChIKey is GTXIDIBBDDWXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN2O2/c16-14-12-4-2-1-3-11(12)13(18-19-14)8-5-9(15(20)21)7-10(17)6-8/h1-7H,(H,20,21).
What are the key properties of 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid?
3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid has a molecular weight of 302.69 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophthalazin-1-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 103186630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).