[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C18H12ClFN2O5 — CID 2554656

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H12ClFN2O5/c19-10-5-6-14(13(20)7-10)21-15(23)9-27-16(24)8-22-17(25)11-3-1-2-4-12(11)18(22)26/h1-7H,8-9H2,(H,21,23)
InChIKeyBCVOFYUMZIPBMT-UHFFFAOYSA-N
MW390.75 g/mol
LogP2.26
Rot. Bonds5

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2554656) has the molecular formula C18H12ClFN2O5 and a molecular weight of 390.75 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2554656
Molecular FormulaC18H12ClFN2O5
Molecular Weight390.75 g/mol
Exact Mass390.04
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H12ClFN2O5/c19-10-5-6-14(13(20)7-10)21-15(23)9-27-16(24)8-22-17(25)11-3-1-2-4-12(11)18(22)26/h1-7H,8-9H2,(H,21,23)
InChIKeyBCVOFYUMZIPBMT-UHFFFAOYSA-N
XLogP2.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 2711737
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579571
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 23967060
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 884604
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554604
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804579
[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776828
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554687
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590501
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139581

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2554656) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is BCVOFYUMZIPBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O5/c19-10-5-6-14(13(20)7-10)21-15(23)9-27-16(24)8-22-17(25)11-3-1-2-4-12(11)18(22)26/h1-7H,8-9H2,(H,21,23).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 390.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2554656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).