5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione

C16H12ClNO3 — CID 141275224

IUPAC5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione
SMILESCc1cc(Cl)cc(C)c1Oc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C16H12ClNO3/c1-8-5-10(17)6-9(2)14(8)21-11-3-4-12-13(7-11)16(20)18-15(12)19/h3-7H,1-2H3,(H,18,19,20)
InChIKeyJNLHEAUVLGHJHO-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.63
Rot. Bonds2

About 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione

5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione (PubChem CID 141275224) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione
PubChem CID141275224
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione
SMILESCc1cc(Cl)cc(C)c1Oc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C16H12ClNO3/c1-8-5-10(17)6-9(2)14(8)21-11-3-4-12-13(7-11)16(20)18-15(12)19/h3-7H,1-2H3,(H,18,19,20)
InChIKeyJNLHEAUVLGHJHO-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.63
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

5-(2,6-dimethylphenoxy)isoindole-1,3-dione
CID 141180477
5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione
CID 14617994
5-methylbenzo[e]isoindole-1,3-dione
CID 132606674
5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 71121805
2-(4-chlorophenoxy)-1,3,5-trimethylbenzene
CID 91665368
6-methoxy-4-methylisoindole-1,3-dione
CID 66672340
N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]formamide
CID 168651629
5-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbonitrile
CID 115487857
5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione
CID 144539172
5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one
CID 114675941
5-anilinooxyisoindole-1,3-dione
CID 20649375
4,5-diphenoxyisoindole-1,3-dione
CID 175449516

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione?
The IUPAC name of 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione (CID 141275224) is 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione?
The canonical SMILES for 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione is Cc1cc(Cl)cc(C)c1Oc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione?
The InChIKey is JNLHEAUVLGHJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-8-5-10(17)6-9(2)14(8)21-11-3-4-12-13(7-11)16(20)18-15(12)19/h3-7H,1-2H3,(H,18,19,20).
What are the key properties of 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione?
5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione has a molecular weight of 301.73 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2,6-dimethylphenoxy)isoindole-1,3-dione is sourced from PubChem (CID 141275224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).