[1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate

C14H17ClFNO5 — CID 170760577

IUPAC[1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate
SMILESCOCCOC(=O)C(C)(C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C14H17ClFNO5/c1-14(2,13(19)21-5-4-20-3)22-12(18)8-6-11(17)10(16)7-9(8)15/h6-7H,4-5,17H2,1-3H3
InChIKeyAKKRGRRQAFAMDK-UHFFFAOYSA-N
MW333.74 g/mol
LogP2.19
Rot. Bonds6

About [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate

[1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate (PubChem CID 170760577) has the molecular formula C14H17ClFNO5 and a molecular weight of 333.74 g/mol. Its IUPAC name is [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate
PubChem CID170760577
Molecular FormulaC14H17ClFNO5
Molecular Weight333.74 g/mol
Exact Mass333.08
IUPAC Name[1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate
SMILESCOCCOC(=O)C(C)(C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C14H17ClFNO5/c1-14(2,13(19)21-5-4-20-3)22-12(18)8-6-11(17)10(16)7-9(8)15/h6-7H,4-5,17H2,1-3H3
InChIKeyAKKRGRRQAFAMDK-UHFFFAOYSA-N
XLogP2.19
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate?
The IUPAC name of [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate (CID 170760577) is [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate.
What is the SMILES notation for [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate?
The canonical SMILES for [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate is COCCOC(=O)C(C)(C)OC(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate?
The InChIKey is AKKRGRRQAFAMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO5/c1-14(2,13(19)21-5-4-20-3)22-12(18)8-6-11(17)10(16)7-9(8)15/h6-7H,4-5,17H2,1-3H3.
What are the key properties of [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate?
[1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate has a molecular weight of 333.74 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethoxy)-2-methyl-1-oxopropan-2-yl] 5-amino-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 170760577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).