prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

C13H12ClNO5 — CID 47139600

IUPACprop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESC#CCOC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C13H12ClNO5/c1-3-4-19-13(17)8-5-9(14)12(10(6-8)18-2)20-7-11(15)16/h1,5-6H,4,7H2,2H3,(H2,15,16)
InChIKeyHEDJLBXPFXFPQU-UHFFFAOYSA-N
MW297.69 g/mol
LogP1.00
Rot. Bonds6

About prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (PubChem CID 47139600) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
PubChem CID47139600
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Nameprop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESC#CCOC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C13H12ClNO5/c1-3-4-19-13(17)8-5-9(14)12(10(6-8)18-2)20-7-11(15)16/h1,5-6H,4,7H2,2H3,(H2,15,16)
InChIKeyHEDJLBXPFXFPQU-UHFFFAOYSA-N
XLogP1.00
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 55496698
(3-chlorophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 24590765
N-(2-amino-2-methylpropyl)-4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzamide;hydrochloride
CID 119629178
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 42143260
(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 55487110
4-(2-amino-2-oxoethoxy)-N-(1-aminopropan-2-yl)-3-chloro-5-methoxy-N-methylbenzamide
CID 119584039
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-methylazanium chloride
CID 44665968
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-(ethylamino)ethyl]-5-methoxybenzamide;hydrochloride
CID 119508033
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate
CID 82534264

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The IUPAC name of prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (CID 47139600) is prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.
What is the SMILES notation for prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The canonical SMILES for prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is C#CCOC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1.
What is the InChIKey of prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The InChIKey is HEDJLBXPFXFPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-3-4-19-13(17)8-5-9(14)12(10(6-8)18-2)20-7-11(15)16/h1,5-6H,4,7H2,2H3,(H2,15,16).
What are the key properties of prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate has a molecular weight of 297.69 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is sourced from PubChem (CID 47139600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).