[2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

C19H10Cl4FNO5 — CID 2914758

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H10Cl4FNO5/c1-7(19(29)30-6-10(26)8-2-4-9(24)5-3-8)25-17(27)11-12(18(25)28)14(21)16(23)15(22)13(11)20/h2-5,7H,6H2,1H3
InChIKeyDNMGTOZKYIWVOW-UHFFFAOYSA-N
MW493.10 g/mol
LogP4.85
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

[2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2914758) has the molecular formula C19H10Cl4FNO5 and a molecular weight of 493.10 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2914758
Molecular FormulaC19H10Cl4FNO5
Molecular Weight493.10 g/mol
Exact Mass490.93
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H10Cl4FNO5/c1-7(19(29)30-6-10(26)8-2-4-9(24)5-3-8)25-17(27)11-12(18(25)28)14(21)16(23)15(22)13(11)20/h2-5,7H,6H2,1H3
InChIKeyDNMGTOZKYIWVOW-UHFFFAOYSA-N
XLogP4.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.10
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate
CID 98233530
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7824549
[2-(4-fluorophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3820243
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717066
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717065
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
phenacyl (2S)-4-methylsulfanyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoate
CID 98277638
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 3379838
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926289
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 1216614

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (CID 2914758) is [2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DNMGTOZKYIWVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl4FNO5/c1-7(19(29)30-6-10(26)8-2-4-9(24)5-3-8)25-17(27)11-12(18(25)28)14(21)16(23)15(22)13(11)20/h2-5,7H,6H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 493.10 g/mol, XLogP of 4.85, 5 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-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2914758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).