(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

C23H13FN2O4 — CID 7359765

IUPAC(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1cccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)c1
InChIInChI=1S/C23H13FN2O4/c24-17-5-7-18(8-6-17)26-21(27)19-9-4-16(11-20(19)22(26)28)23(29)30-13-15-3-1-2-14(10-15)12-25/h1-11H,13H2
InChIKeyWOBAIXVQDUNAJK-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.85
Rot. Bonds4

About (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7359765) has the molecular formula C23H13FN2O4 and a molecular weight of 400.37 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7359765
Molecular FormulaC23H13FN2O4
Molecular Weight400.37 g/mol
Exact Mass400.09
IUPAC Name(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1cccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)c1
InChIInChI=1S/C23H13FN2O4/c24-17-5-7-18(8-6-17)26-21(27)19-9-4-16(11-20(19)22(26)28)23(29)30-13-15-3-1-2-14(10-15)12-25/h1-11H,13H2
InChIKeyWOBAIXVQDUNAJK-UHFFFAOYSA-N
XLogP3.85
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.85
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

benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
[(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738400
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359771

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 7359765) is (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is N#Cc1cccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WOBAIXVQDUNAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13FN2O4/c24-17-5-7-18(8-6-17)26-21(27)19-9-4-16(11-20(19)22(26)28)23(29)30-13-15-3-1-2-14(10-15)12-25/h1-11H,13H2.
What are the key properties of (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 400.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7359765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).