[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C17H14FNO5 — CID 2580276

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1
InChIInChI=1S/C17H14FNO5/c18-12-2-4-13(5-3-12)19-16(20)10-24-17(21)11-1-6-14-15(9-11)23-8-7-22-14/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyVUELTDHGWBIGIN-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.39
Rot. Bonds4

About [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2580276) has the molecular formula C17H14FNO5 and a molecular weight of 331.30 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2580276
Molecular FormulaC17H14FNO5
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1
InChIInChI=1S/C17H14FNO5/c18-12-2-4-13(5-3-12)19-16(20)10-24-17(21)11-1-6-14-15(9-11)23-8-7-22-14/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyVUELTDHGWBIGIN-UHFFFAOYSA-N
XLogP2.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate 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 [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2580276) is [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is VUELTDHGWBIGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5/c18-12-2-4-13(5-3-12)19-16(20)10-24-17(21)11-1-6-14-15(9-11)23-8-7-22-14/h1-6,9H,7-8,10H2,(H,19,20).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 331.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2580276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).