methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate

C17H14ClN3O5 — CID 70540251

IUPACmethyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2nnc3cc(Cl)ccc3[n+]2[O-])cc1
InChIInChI=1S/C17H14ClN3O5/c1-10(16(22)24-2)25-12-4-6-13(7-5-12)26-17-20-19-14-9-11(18)3-8-15(14)21(17)23/h3-10H,1-2H3
InChIKeyJXWRMPQRXZSUIR-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate

methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate (PubChem CID 70540251) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate
PubChem CID70540251
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC Namemethyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2nnc3cc(Cl)ccc3[n+]2[O-])cc1
InChIInChI=1S/C17H14ClN3O5/c1-10(16(22)24-2)25-12-4-6-13(7-5-12)26-17-20-19-14-9-11(18)3-8-15(14)21(17)23/h3-10H,1-2H3
InChIKeyJXWRMPQRXZSUIR-UHFFFAOYSA-N
XLogP2.65
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 2427450
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
methyl 2-[4-[(7-methoxy-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoate
CID 11142795
methyl 2-[4-(4-chloro-2-cyanophenoxy)phenoxy]propanoate
CID 12893344
2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid
CID 10970039
2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid
CID 70537526
(2R)-2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N-methoxypropanamide
CID 160971171
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
methyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663936
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
propan-2-yl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 12767799
methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate
CID 13386230

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate (CID 70540251) is methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Oc2nnc3cc(Cl)ccc3[n+]2[O-])cc1.
What is the InChIKey of methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate?
The InChIKey is JXWRMPQRXZSUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c1-10(16(22)24-2)25-12-4-6-13(7-5-12)26-17-20-19-14-9-11(18)3-8-15(14)21(17)23/h3-10H,1-2H3.
What are the key properties of methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate?
methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate has a molecular weight of 375.77 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 70540251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).