prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate

C20H17ClN4O4 — CID 15587061

IUPACprop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
SMILESC#CCOC(=O)C(C)Oc1ccc(N(C)c2nc3ccc(Cl)cc3[n+]([O-])n2)cc1
InChIInChI=1S/C20H17ClN4O4/c1-4-11-28-19(26)13(2)29-16-8-6-15(7-9-16)24(3)20-22-17-10-5-14(21)12-18(17)25(27)23-20/h1,5-10,12-13H,11H2,2-3H3
InChIKeyYRXQTVUPTXTURW-UHFFFAOYSA-N
MW412.83 g/mol
LogP2.63
Rot. Bonds6

About prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate

prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate (PubChem CID 15587061) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
PubChem CID15587061
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Nameprop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
SMILESC#CCOC(=O)C(C)Oc1ccc(N(C)c2nc3ccc(Cl)cc3[n+]([O-])n2)cc1
InChIInChI=1S/C20H17ClN4O4/c1-4-11-28-19(26)13(2)29-16-8-6-15(7-9-16)24(3)20-22-17-10-5-14(21)12-18(17)25(27)23-20/h1,5-10,12-13H,11H2,2-3H3
InChIKeyYRXQTVUPTXTURW-UHFFFAOYSA-N
XLogP2.63
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.63
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate?
The IUPAC name of prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate (CID 15587061) is prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate.
What is the SMILES notation for prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate?
The canonical SMILES for prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate is C#CCOC(=O)C(C)Oc1ccc(N(C)c2nc3ccc(Cl)cc3[n+]([O-])n2)cc1.
What is the InChIKey of prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate?
The InChIKey is YRXQTVUPTXTURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-4-11-28-19(26)13(2)29-16-8-6-15(7-9-16)24(3)20-22-17-10-5-14(21)12-18(17)25(27)23-20/h1,5-10,12-13H,11H2,2-3H3.
What are the key properties of prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate?
prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate has a molecular weight of 412.83 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate is sourced from PubChem (CID 15587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).