4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate

C22H14NO5- — CID 7046804

IUPAC4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1
InChIInChI=1S/C22H15NO5/c1-13-2-8-16(9-3-13)28-17-10-11-18-19(12-17)21(25)23(20(18)24)15-6-4-14(5-7-15)22(26)27/h2-12H,1H3,(H,26,27)/p-1
InChIKeyPAORKHPUYWRMMU-UHFFFAOYSA-M
MW372.36 g/mol
LogP2.95
Rot. Bonds4

About 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate

4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 7046804) has the molecular formula C22H14NO5- and a molecular weight of 372.36 g/mol. Its IUPAC name is 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Name4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID7046804
Molecular FormulaC22H14NO5-
Molecular Weight372.36 g/mol
Exact Mass372.09
IUPAC Name4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1
InChIInChI=1S/C22H15NO5/c1-13-2-8-16(9-3-13)28-17-10-11-18-19(12-17)21(25)23(20(18)24)15-6-4-14(5-7-15)22(26)27/h2-12H,1H3,(H,26,27)/p-1
InChIKeyPAORKHPUYWRMMU-UHFFFAOYSA-M
XLogP2.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
N-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 22899387
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266
N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3651425
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59936816
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 67472814
2-methyl-5-[2-[3-[5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59147895
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 5060209
2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 90981882

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate (CID 7046804) is 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate is Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1.
What is the InChIKey of 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is PAORKHPUYWRMMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15NO5/c1-13-2-8-16(9-3-13)28-17-10-11-18-19(12-17)21(25)23(20(18)24)15-6-4-14(5-7-15)22(26)27/h2-12H,1H3,(H,26,27)/p-1.
What are the key properties of 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate?
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 372.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 7046804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).