[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

C21H18ClFN2O4 — CID 55495590

IUPAC[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H18ClFN2O4/c1-12-15-5-3-4-6-16(15)21(28)25(12)10-9-19(26)29-13(2)20(27)24-18-8-7-14(22)11-17(18)23/h3-8,11,13H,1,9-10H2,2H3,(H,24,27)
InChIKeyXYZRRRRMOAQHQL-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.87
Rot. Bonds6

About [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (PubChem CID 55495590) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
PubChem CID55495590
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H18ClFN2O4/c1-12-15-5-3-4-6-16(15)21(28)25(12)10-9-19(26)29-13(2)20(27)24-18-8-7-14(22)11-17(18)23/h3-8,11,13H,1,9-10H2,2H3,(H,24,27)
InChIKeyXYZRRRRMOAQHQL-UHFFFAOYSA-N
XLogP3.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495589
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55562262
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 51492454
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308353
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 44637330
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422192
(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9255789
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 22109874
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 55497949
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 55427601
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310576
N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 2711737

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (CID 55495590) is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.
What is the SMILES notation for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The canonical SMILES for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is C=C1c2ccccc2C(=O)N1CCC(=O)OC(C)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The InChIKey is XYZRRRRMOAQHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c1-12-15-5-3-4-6-16(15)21(28)25(12)10-9-19(26)29-13(2)20(27)24-18-8-7-14(22)11-17(18)23/h3-8,11,13H,1,9-10H2,2H3,(H,24,27).
What are the key properties of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate has a molecular weight of 416.84 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55495590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).