(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride

C17H12ClNO3 — CID 42325650

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
SMILESO=C(Cl)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClNO3/c18-15(20)14(10-11-6-2-1-3-7-11)19-16(21)12-8-4-5-9-13(12)17(19)22/h1-9,14H,10H2/t14-/m1/s1
InChIKeySXIUZIQEYOOHEP-CQSZACIVSA-N
MW313.74 g/mol
LogP2.66
Rot. Bonds4

About (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride (PubChem CID 42325650) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
PubChem CID42325650
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
SMILESO=C(Cl)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClNO3/c18-15(20)14(10-11-6-2-1-3-7-11)19-16(21)12-8-4-5-9-13(12)17(19)22/h1-9,14H,10H2/t14-/m1/s1
InChIKeySXIUZIQEYOOHEP-CQSZACIVSA-N
XLogP2.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride
CID 102463375
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-[(2S)-3-oxo-4-phenoxy-1-phenylbutan-2-yl]isoindole-1,3-dione
CID 166441785
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride (CID 42325650) is (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride is O=C(Cl)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride?
The InChIKey is SXIUZIQEYOOHEP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-15(20)14(10-11-6-2-1-3-7-11)19-16(21)12-8-4-5-9-13(12)17(19)22/h1-9,14H,10H2/t14-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride?
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride has a molecular weight of 313.74 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride is sourced from PubChem (CID 42325650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).