2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione

C20H18ClNO4 — CID 57246381

IUPAC2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione
SMILESCC(Cl)C(=O)c1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H18ClNO4/c1-13(21)18(23)14-6-4-7-15(12-14)26-11-5-10-22-19(24)16-8-2-3-9-17(16)20(22)25/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyXJKVIDXNOCFZMC-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.56
Rot. Bonds7

About 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione

2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione (PubChem CID 57246381) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione
PubChem CID57246381
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione
SMILESCC(Cl)C(=O)c1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H18ClNO4/c1-13(21)18(23)14-6-4-7-15(12-14)26-11-5-10-22-19(24)16-8-2-3-9-17(16)20(22)25/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyXJKVIDXNOCFZMC-UHFFFAOYSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 58658740
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione (CID 57246381) is 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione is CC(Cl)C(=O)c1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is XJKVIDXNOCFZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-13(21)18(23)14-6-4-7-15(12-14)26-11-5-10-22-19(24)16-8-2-3-9-17(16)20(22)25/h2-4,6-9,12-13H,5,10-11H2,1H3.
What are the key properties of 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione?
2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 371.82 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 57246381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).