2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C24H19ClFN3O4 — CID 66825254

IUPAC2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccc(F)cc2c1=O)OCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClFN3O4/c25-18-7-5-17(6-8-18)16-3-1-15(2-4-16)14-33-22(24(31)32)11-12-29-23(30)20-13-19(26)9-10-21(20)27-28-29/h1-10,13,22H,11-12,14H2,(H,31,32)
InChIKeyQHVOVGBZLSLQHI-UHFFFAOYSA-N
MW467.88 g/mol
LogP4.31
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825254) has the molecular formula C24H19ClFN3O4 and a molecular weight of 467.88 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825254
Molecular FormulaC24H19ClFN3O4
Molecular Weight467.88 g/mol
Exact Mass467.10
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccc(F)cc2c1=O)OCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClFN3O4/c25-18-7-5-17(6-8-18)16-3-1-15(2-4-16)14-33-22(24(31)32)11-12-29-23(30)20-13-19(26)9-10-21(20)27-28-29/h1-10,13,22H,11-12,14H2,(H,31,32)
InChIKeyQHVOVGBZLSLQHI-UHFFFAOYSA-N
XLogP4.31
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid with MolForge

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Related Compounds

(2S,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25008863
2-[4-(4-Chlorophenyl)phenoxy]-4-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825125
(2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825366
2-[4-(4-Chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
CID 66826712
(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid
CID 67181726
(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182472
(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182974
(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67183259
(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
CID 67183343
(3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 68887476
5-[4-(4-Chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 68888116
(2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 68888117

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825254) is 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2ccc(F)cc2c1=O)OCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is QHVOVGBZLSLQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O4/c25-18-7-5-17(6-8-18)16-3-1-15(2-4-16)14-33-22(24(31)32)11-12-29-23(30)20-13-19(26)9-10-21(20)27-28-29/h1-10,13,22H,11-12,14H2,(H,31,32).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 467.88 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).