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

C29H15N2O6- — CID 7034711

IUPAC4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate
SMILESN#Cc1ccc(Oc2ccccc2N2C(=O)c3ccc(C(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C29H16N2O6/c30-16-17-5-12-21(13-6-17)37-25-4-2-1-3-24(25)31-27(33)22-14-11-20(15-23(22)28(31)34)26(32)18-7-9-19(10-8-18)29(35)36/h1-15H,(H,35,36)/p-1
InChIKeyCZDFFRGIMKQCLC-UHFFFAOYSA-M
MW487.45 g/mol
LogP3.75
Rot. Bonds6

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

4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate (PubChem CID 7034711) has the molecular formula C29H15N2O6- and a molecular weight of 487.45 g/mol. Its IUPAC name is 4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate.

Molecular Properties

Compound Name4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate
PubChem CID7034711
Molecular FormulaC29H15N2O6-
Molecular Weight487.45 g/mol
Exact Mass487.09
IUPAC Name4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate
SMILESN#Cc1ccc(Oc2ccccc2N2C(=O)c3ccc(C(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1
InChIInChI=1S/C29H16N2O6/c30-16-17-5-12-21(13-6-17)37-25-4-2-1-3-24(25)31-27(33)22-14-11-20(15-23(22)28(31)34)26(32)18-7-9-19(10-8-18)29(35)36/h1-15H,(H,35,36)/p-1
InChIKeyCZDFFRGIMKQCLC-UHFFFAOYSA-M
XLogP3.75
TPSA127.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3651425
4-[3-(5-benzoyl-1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 126184333
(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8765853
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 5060209
5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 100990572
4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate
CID 2185642
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
2-(5-hydroxy-1,3-dioxoisoindol-2-yl)benzonitrile
CID 86159862
2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110126
2-(3-acetamidonaphthalen-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 4063318

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate?
The IUPAC name of 4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate (CID 7034711) is 4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate.
What is the SMILES notation for 4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate?
The canonical SMILES for 4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate is N#Cc1ccc(Oc2ccccc2N2C(=O)c3ccc(C(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1.
What is the InChIKey of 4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate?
The InChIKey is CZDFFRGIMKQCLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H16N2O6/c30-16-17-5-12-21(13-6-17)37-25-4-2-1-3-24(25)31-27(33)22-14-11-20(15-23(22)28(31)34)26(32)18-7-9-19(10-8-18)29(35)36/h1-15H,(H,35,36)/p-1.
What are the key properties of 4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate?
4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate has a molecular weight of 487.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]benzoate is sourced from PubChem (CID 7034711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).