4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione

C16H11Cl2NO3 — CID 139822476

IUPAC4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCOc3cc(Cl)cc(Cl)c3)cccc21
InChIInChI=1S/C16H11Cl2NO3/c17-10-6-11(18)8-12(7-10)22-5-4-9-2-1-3-13-14(9)16(21)19-15(13)20/h1-3,6-8H,4-5H2,(H,19,20,21)
InChIKeyRRDYBKHCLLVMIB-UHFFFAOYSA-N
MW336.17 g/mol
LogP3.50
Rot. Bonds4

About 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione

4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione (PubChem CID 139822476) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione
PubChem CID139822476
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC Name4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCOc3cc(Cl)cc(Cl)c3)cccc21
InChIInChI=1S/C16H11Cl2NO3/c17-10-6-11(18)8-12(7-10)22-5-4-9-2-1-3-13-14(9)16(21)19-15(13)20/h1-3,6-8H,4-5H2,(H,19,20,21)
InChIKeyRRDYBKHCLLVMIB-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.50
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

4-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione
CID 57362063
4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione
CID 175851855
4-[2-(3-ethoxyphenyl)ethyl]isoindole-1,3-dione
CID 70218755
4-[2-[4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]phenoxy]ethyl]isoindole-1,3-dione
CID 68886654
4-(3-hydroxypropyl)isoindole-1,3-dione
CID 18673592
4-(10-hydroxydecyl)isoindole-1,3-dione
CID 118982082
4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
CID 161215359
4-[(dimethylamino)methyl]isoindole-1,3-dione
CID 18348298
4-(2,3-dichloropropyl)isoindole-1,3-dione
CID 21495742
4-[3-(1,3-oxazol-2-yl)propyl]isoindole-1,3-dione
CID 173213080
4-(3-iodopropoxy)isoindole-1,3-dione
CID 19775763
4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione
CID 141068081

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione (CID 139822476) is 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCOc3cc(Cl)cc(Cl)c3)cccc21.
What is the InChIKey of 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione?
The InChIKey is RRDYBKHCLLVMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c17-10-6-11(18)8-12(7-10)22-5-4-9-2-1-3-13-14(9)16(21)19-15(13)20/h1-3,6-8H,4-5H2,(H,19,20,21).
What are the key properties of 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione?
4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione has a molecular weight of 336.17 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichlorophenoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 139822476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).