2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid

C16H12ClN3O4 — CID 10970039

IUPAC2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nnc3ccc(Cl)cc3n2)cc1)C(=O)O
InChIInChI=1S/C16H12ClN3O4/c1-9(15(21)22)23-11-3-5-12(6-4-11)24-16-18-14-8-10(17)2-7-13(14)19-20-16/h2-9H,1H3,(H,21,22)
InChIKeyNSOZXZHVANADOS-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.32
Rot. Bonds5

About 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid

2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid (PubChem CID 10970039) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid
PubChem CID10970039
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nnc3ccc(Cl)cc3n2)cc1)C(=O)O
InChIInChI=1S/C16H12ClN3O4/c1-9(15(21)22)23-11-3-5-12(6-4-11)24-16-18-14-8-10(17)2-7-13(14)19-20-16/h2-9H,1H3,(H,21,22)
InChIKeyNSOZXZHVANADOS-UHFFFAOYSA-N
XLogP3.32
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
CID 3246729
2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid
CID 70537526
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
CID 23500327
methyl 2-[4-[(7-methoxy-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoate
CID 11142795
2-[2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoylamino]acetic acid
CID 68697669
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 67616847
(2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid
CID 126622361
2-[4-(7-methoxyquinoxalin-2-yl)oxyphenoxy]propanoic acid
CID 10807054
CID 67929203
CID 67929203
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate
CID 70540251

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid (CID 10970039) is 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid is CC(Oc1ccc(Oc2nnc3ccc(Cl)cc3n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid?
The InChIKey is NSOZXZHVANADOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-9(15(21)22)23-11-3-5-12(6-4-11)24-16-18-14-8-10(17)2-7-13(14)19-20-16/h2-9H,1H3,(H,21,22).
What are the key properties of 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid?
2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid has a molecular weight of 345.74 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid is sourced from PubChem (CID 10970039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).