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

C24H16N2O4 — CID 7738679

IUPAC(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1cccc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C24H16N2O4/c25-13-17-7-4-8-18(11-17)15-30-24(29)19-9-10-20-21(12-19)23(28)26(22(20)27)14-16-5-2-1-3-6-16/h1-12H,14-15H2
InChIKeyRURPHJBZTXHURX-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.71
Rot. Bonds5

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

(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7738679) has the molecular formula C24H16N2O4 and a molecular weight of 396.40 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID7738679
Molecular FormulaC24H16N2O4
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Name(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESN#Cc1cccc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C24H16N2O4/c25-13-17-7-4-8-18(11-17)15-30-24(29)19-9-10-20-21(12-19)23(28)26(22(20)27)14-16-5-2-1-3-6-16/h1-12H,14-15H2
InChIKeyRURPHJBZTXHURX-UHFFFAOYSA-N
XLogP3.71
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.71
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

(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359765
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
1,3-benzoxazol-2-ylmethyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 39811476
(2-methyl-1,3-thiazol-4-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489718

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 7738679) is (3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is N#Cc1cccc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is RURPHJBZTXHURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4/c25-13-17-7-4-8-18(11-17)15-30-24(29)19-9-10-20-21(12-19)23(28)26(22(20)27)14-16-5-2-1-3-6-16/h1-12H,14-15H2.
What are the key properties of (3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7738679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).