2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride

C17H9Cl3FNO3 — CID 22623295

IUPAC2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride
SMILESO=C(Cl)C(Cl)Cc1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl
InChIInChI=1S/C17H9Cl3FNO3/c18-11-7-13(21)14(6-8(11)5-12(19)15(20)23)22-16(24)9-3-1-2-4-10(9)17(22)25/h1-4,6-7,12H,5H2
InChIKeyXEAVSSRIMHMJES-UHFFFAOYSA-N
MW400.62 g/mol
LogP4.20
Rot. Bonds4

About 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride

2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride (PubChem CID 22623295) has the molecular formula C17H9Cl3FNO3 and a molecular weight of 400.62 g/mol. Its IUPAC name is 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride.

Molecular Properties

Compound Name2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride
PubChem CID22623295
Molecular FormulaC17H9Cl3FNO3
Molecular Weight400.62 g/mol
Exact Mass398.96
IUPAC Name2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride
SMILESO=C(Cl)C(Cl)Cc1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl
InChIInChI=1S/C17H9Cl3FNO3/c18-11-7-13(21)14(6-8(11)5-12(19)15(20)23)22-16(24)9-3-1-2-4-10(9)17(22)25/h1-4,6-7,12H,5H2
InChIKeyXEAVSSRIMHMJES-UHFFFAOYSA-N
XLogP4.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
CID 100933024
2-chloro-3-(2-fluorophenyl)propanoyl chloride
CID 82054468
2-chloro-3-(2,4-dichlorophenyl)propanoyl chloride
CID 21488826
2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate
CID 165341063
2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione
CID 158663504
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
3-[2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrol-2-yl]propanoic acid
CID 57026782
2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
CID 168517217
2-[(2-chloro-4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773635
[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 168517976
2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
CID 101438443
methyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
CID 139918085

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride?
The IUPAC name of 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride (CID 22623295) is 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride.
What is the SMILES notation for 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride?
The canonical SMILES for 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride is O=C(Cl)C(Cl)Cc1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride?
The InChIKey is XEAVSSRIMHMJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3FNO3/c18-11-7-13(21)14(6-8(11)5-12(19)15(20)23)22-16(24)9-3-1-2-4-10(9)17(22)25/h1-4,6-7,12H,5H2.
What are the key properties of 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride?
2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride has a molecular weight of 400.62 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride is sourced from PubChem (CID 22623295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).