(4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

C18H12Cl2FNO4 — CID 55324913

IUPAC(4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1ccc(F)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H12Cl2FNO4/c1-9(18(25)26-8-10-2-4-11(21)5-3-10)22-16(23)12-6-14(19)15(20)7-13(12)17(22)24/h2-7,9H,8H2,1H3
InChIKeyUWAXYHHTSBMVMF-UHFFFAOYSA-N
MW396.20 g/mol
LogP3.86
Rot. Bonds4

About (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

(4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55324913) has the molecular formula C18H12Cl2FNO4 and a molecular weight of 396.20 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55324913
Molecular FormulaC18H12Cl2FNO4
Molecular Weight396.20 g/mol
Exact Mass395.01
IUPAC Name(4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1ccc(F)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H12Cl2FNO4/c1-9(18(25)26-8-10-2-4-11(21)5-3-10)22-16(23)12-6-14(19)15(20)7-13(12)17(22)24/h2-7,9H,8H2,1H3
InChIKeyUWAXYHHTSBMVMF-UHFFFAOYSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-oxo-1-phenylethyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2935050
4-chlorobenzyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfonyl)butanoate
CID 2940823
2-(5,6-Dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 2925306
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 3,4-dichlorobenzoate
CID 1186676
(1,3-Dioxoisoindolin-2-yl)methyl 4-chlorobenzoate
CID 895538
(4-Fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613
methyl 2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoate
CID 2901039
(2r)-2-(5,6-Dichloro-1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)-3-Phenylpropanoic Acid
CID 1330962
2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-YL)ethyl 4-chlorobenzoate
CID 711249
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl 2,4-dichlorobenzoate
CID 1572111
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 2-chlorobenzoate
CID 711245
2-fluorobenzyl (5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1262543

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (CID 55324913) is (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OCc1ccc(F)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UWAXYHHTSBMVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FNO4/c1-9(18(25)26-8-10-2-4-11(21)5-3-10)22-16(23)12-6-14(19)15(20)7-13(12)17(22)24/h2-7,9H,8H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
(4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 396.20 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55324913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).