4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C17H13ClFNO5 — CID 16506531

IUPAC4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H13ClFNO5/c1-24-16(22)10-2-4-11(5-3-10)17(23)25-9-15(21)20-14-7-6-12(19)8-13(14)18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyPXIMYNJQXHSLMP-UHFFFAOYSA-N
MW365.74 g/mol
LogP3.06
Rot. Bonds5

About 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 16506531) has the molecular formula C17H13ClFNO5 and a molecular weight of 365.74 g/mol. Its IUPAC name is 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID16506531
Molecular FormulaC17H13ClFNO5
Molecular Weight365.74 g/mol
Exact Mass365.05
IUPAC Name4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H13ClFNO5/c1-24-16(22)10-2-4-11(5-3-10)17(23)25-9-15(21)20-14-7-6-12(19)8-13(14)18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyPXIMYNJQXHSLMP-UHFFFAOYSA-N
XLogP3.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193460
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986241
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064694
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 18209174
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165548
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578802
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510780
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612544

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 16506531) is 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is PXIMYNJQXHSLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO5/c1-24-16(22)10-2-4-11(5-3-10)17(23)25-9-15(21)20-14-7-6-12(19)8-13(14)18/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 365.74 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 16506531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).