[2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate

C22H15F2NO4 — CID 3929613

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESO=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1cc(F)ccc1F
InChIInChI=1S/C22H15F2NO4/c23-13-9-10-16(24)17(11-13)25-20(26)12-28-22(27)21-14-5-1-3-7-18(14)29-19-8-4-2-6-15(19)21/h1-11,21H,12H2,(H,25,26)
InChIKeyUXVZJRSXMUBKDT-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.38
Rot. Bonds4

About [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 3929613) has the molecular formula C22H15F2NO4 and a molecular weight of 395.36 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID3929613
Molecular FormulaC22H15F2NO4
Molecular Weight395.36 g/mol
Exact Mass395.10
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESO=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1cc(F)ccc1F
InChIInChI=1S/C22H15F2NO4/c23-13-9-10-16(24)17(11-13)25-20(26)12-28-22(27)21-14-5-1-3-7-18(14)29-19-8-4-2-6-15(19)21/h1-11,21H,12H2,(H,25,26)
InChIKeyUXVZJRSXMUBKDT-UHFFFAOYSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2391827
[2-(2-benzoylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3575554
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 5081373
[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
CID 9201550
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2506722
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812479
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 9201548
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 7716805
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 32690162
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676134
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529533
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589809

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 3929613) is [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate is O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is UXVZJRSXMUBKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO4/c23-13-9-10-16(24)17(11-13)25-20(26)12-28-22(27)21-14-5-1-3-7-18(14)29-19-8-4-2-6-15(19)21/h1-11,21H,12H2,(H,25,26).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 3929613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).