2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

C17H11Cl2NO4 — CID 2925306

IUPAC2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H11Cl2NO4/c18-12-7-10-11(8-13(12)19)16(22)20(15(10)21)14(17(23)24)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,23,24)
InChIKeyMYKVEESSMOYIFU-UHFFFAOYSA-N
MW364.18 g/mol
LogP3.29
Rot. Bonds4

About 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (PubChem CID 2925306) has the molecular formula C17H11Cl2NO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
PubChem CID2925306
Molecular FormulaC17H11Cl2NO4
Molecular Weight364.18 g/mol
Exact Mass363.01
IUPAC Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H11Cl2NO4/c18-12-7-10-11(8-13(12)19)16(22)20(15(10)21)14(17(23)24)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,23,24)
InChIKeyMYKVEESSMOYIFU-UHFFFAOYSA-N
XLogP3.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Phthaloyl-DL-phenylalanine
CID 227754
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580
3-(4-chlorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3790017
3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 4178669
2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2764374
(2R)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 6934209
2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 712314
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-phenylbutanoic acid
CID 240480
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
3-(3,4-Dichloro-phenyl)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
CID 9907022

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (CID 2925306) is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The InChIKey is MYKVEESSMOYIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO4/c18-12-7-10-11(8-13(12)19)16(22)20(15(10)21)14(17(23)24)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,23,24).
What are the key properties of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid has a molecular weight of 364.18 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 2925306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).