2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

C22H11N2O5- — CID 3651425

IUPAC2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)cc1
InChIInChI=1S/C22H12N2O5/c23-12-13-1-6-16(7-2-13)29-17-8-4-15(5-9-17)24-20(25)18-10-3-14(22(27)28)11-19(18)21(24)26/h1-11H,(H,27,28)/p-1
InChIKeyQHLNIASBGTYIHG-UHFFFAOYSA-M
MW383.34 g/mol
LogP2.51
Rot. Bonds4

About 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3651425) has the molecular formula C22H11N2O5- and a molecular weight of 383.34 g/mol. Its IUPAC name is 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID3651425
Molecular FormulaC22H11N2O5-
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC Name2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)cc1
InChIInChI=1S/C22H12N2O5/c23-12-13-1-6-16(7-2-13)29-17-8-4-15(5-9-17)24-20(25)18-10-3-14(22(27)28)11-19(18)21(24)26/h1-11H,(H,27,28)/p-1
InChIKeyQHLNIASBGTYIHG-UHFFFAOYSA-M
XLogP2.51
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate
CID 7034711
4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 126184333
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
N-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 22899387
1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
CID 5054154
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 100990572

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 3651425) is 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is N#Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QHLNIASBGTYIHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12N2O5/c23-12-13-1-6-16(7-2-13)29-17-8-4-15(5-9-17)24-20(25)18-10-3-14(22(27)28)11-19(18)21(24)26/h1-11H,(H,27,28)/p-1.
What are the key properties of 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 383.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3651425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).