2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C23H17ClFN3O4 — CID 66825125

IUPAC2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2cccc(F)c2c1=O)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClFN3O4/c24-16-8-4-14(5-9-16)15-6-10-17(11-7-15)32-20(23(30)31)12-13-28-22(29)21-18(25)2-1-3-19(21)26-27-28/h1-11,20H,12-13H2,(H,30,31)
InChIKeyFIPSQRHLFHNNAT-UHFFFAOYSA-N
MW453.86 g/mol
LogP4.17
Rot. Bonds7

About 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825125) has the molecular formula C23H17ClFN3O4 and a molecular weight of 453.86 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825125
Molecular FormulaC23H17ClFN3O4
Molecular Weight453.86 g/mol
Exact Mass453.09
IUPAC Name2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2cccc(F)c2c1=O)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClFN3O4/c24-16-8-4-14(5-9-16)15-6-10-17(11-7-15)32-20(23(30)31)12-13-28-22(29)21-18(25)2-1-3-19(21)26-27-28/h1-11,20H,12-13H2,(H,30,31)
InChIKeyFIPSQRHLFHNNAT-UHFFFAOYSA-N
XLogP4.17
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825125) is 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2cccc(F)c2c1=O)Oc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is FIPSQRHLFHNNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O4/c24-16-8-4-14(5-9-16)15-6-10-17(11-7-15)32-20(23(30)31)12-13-28-22(29)21-18(25)2-1-3-19(21)26-27-28/h1-11,20H,12-13H2,(H,30,31).
What are the key properties of 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 453.86 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).