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

C17H13FO5 — CID 4309357

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C17H13FO5/c18-12-7-5-11(6-8-12)13(19)9-22-17(20)16-10-21-14-3-1-2-4-15(14)23-16/h1-8,16H,9-10H2
InChIKeyYOLLNMYMNOXFBP-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.39
Rot. Bonds4

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

[2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 4309357) has the molecular formula C17H13FO5 and a molecular weight of 316.28 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID4309357
Molecular FormulaC17H13FO5
Molecular Weight316.28 g/mol
Exact Mass316.07
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)C1COc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C17H13FO5/c18-12-7-5-11(6-8-12)13(19)9-22-17(20)16-10-21-14-3-1-2-4-15(14)23-16/h1-8,16H,9-10H2
InChIKeyYOLLNMYMNOXFBP-UHFFFAOYSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate 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

phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7988012
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2444639
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7789290
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
(2,3,4,5,6-pentafluorophenyl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407283
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861970
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614496
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406956

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 4309357) is [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)C1COc2ccccc2O1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is YOLLNMYMNOXFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO5/c18-12-7-5-11(6-8-12)13(19)9-22-17(20)16-10-21-14-3-1-2-4-15(14)23-16/h1-8,16H,9-10H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 4309357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).