[4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C24H22N2O4 — CID 46511567

IUPAC[4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESN#Cc1ccccc1-c1ccc(COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C24H22N2O4/c25-13-18-5-1-2-6-19(18)17-11-9-16(10-12-17)15-30-22(27)14-26-23(28)20-7-3-4-8-21(20)24(26)29/h1-2,5-6,9-12,20-21H,3-4,7-8,14-15H2
InChIKeyXDEIBUDQTMTZMX-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.44
Rot. Bonds5

About [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 46511567) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID46511567
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESN#Cc1ccccc1-c1ccc(COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C24H22N2O4/c25-13-18-5-1-2-6-19(18)17-11-9-16(10-12-17)15-30-22(27)14-26-23(28)20-7-3-4-8-21(20)24(26)29/h1-2,5-6,9-12,20-21H,3-4,7-8,14-15H2
InChIKeyXDEIBUDQTMTZMX-UHFFFAOYSA-N
XLogP3.44
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.44
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

(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
[2-(2-cyanoanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2429440
methyl 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxymethyl]benzoate
CID 46516650
[4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 31146910
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
[4-(2-cyanophenyl)phenyl]methyl 2-(2-methoxyphenoxy)acetate
CID 31118216
(3,5-dimethylphenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51641082
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906666
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
[4-(2-cyanophenyl)phenyl]methyl 2-[(2-methoxybenzoyl)amino]acetate
CID 31119853
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246
phenyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8765517

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 46511567) is [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is N#Cc1ccccc1-c1ccc(COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is XDEIBUDQTMTZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c25-13-18-5-1-2-6-19(18)17-11-9-16(10-12-17)15-30-22(27)14-26-23(28)20-7-3-4-8-21(20)24(26)29/h1-2,5-6,9-12,20-21H,3-4,7-8,14-15H2.
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 402.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 46511567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).