2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C17H15Cl2NO3 — CID 13094064

IUPAC2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC=C(Cl)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C17H15Cl2NO3/c1-10(18)9-23-15-8-11(6-7-14(15)19)20-16(21)12-4-2-3-5-13(12)17(20)22/h6-8H,1-5,9H2
InChIKeyQBWVQWSGWSGWOT-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.22
Rot. Bonds4

About 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 13094064) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID13094064
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC=C(Cl)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C17H15Cl2NO3/c1-10(18)9-23-15-8-11(6-7-14(15)19)20-16(21)12-4-2-3-5-13(12)17(20)22/h6-8H,1-5,9H2
InChIKeyQBWVQWSGWSGWOT-UHFFFAOYSA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 13094064) is 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is C=C(Cl)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is QBWVQWSGWSGWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-10(18)9-23-15-8-11(6-7-14(15)19)20-16(21)12-4-2-3-5-13(12)17(20)22/h6-8H,1-5,9H2.
What are the key properties of 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 352.22 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 13094064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).