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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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).