(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C22H21NO4 — CID 2917662

IUPAC(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCc1cccc(OC(=O)c2cccc(N3C(=O)C4CCCCC4C3=O)c2)c1
InChIInChI=1S/C22H21NO4/c1-14-6-4-9-17(12-14)27-22(26)15-7-5-8-16(13-15)23-20(24)18-10-2-3-11-19(18)21(23)25/h4-9,12-13,18-19H,2-3,10-11H2,1H3
InChIKeyDVDGYTKIFIPSBU-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.89
Rot. Bonds3

About (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 2917662) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID2917662
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCc1cccc(OC(=O)c2cccc(N3C(=O)C4CCCCC4C3=O)c2)c1
InChIInChI=1S/C22H21NO4/c1-14-6-4-9-17(12-14)27-22(26)15-7-5-8-16(13-15)23-20(24)18-10-2-3-11-19(18)21(23)25/h4-9,12-13,18-19H,2-3,10-11H2,1H3
InChIKeyDVDGYTKIFIPSBU-UHFFFAOYSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate with MolForge

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Related Compounds

[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 2582898
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-methylbenzoate
CID 2924494
(3-methylphenyl) 3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98279378
[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate
CID 7165779
(4-nitrophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2292627
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-methoxybenzoate
CID 4641927
[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 2300920
(3,4-dimethylphenyl) 3-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11879413
(3,5-dimethylphenyl) 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98259417
(3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 1303939
[(1R)-1-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 27210030
[(1S)-1-phenylethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92517214

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 2917662) is (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is Cc1cccc(OC(=O)c2cccc(N3C(=O)C4CCCCC4C3=O)c2)c1.
What is the InChIKey of (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is DVDGYTKIFIPSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-6-4-9-17(12-14)27-22(26)15-7-5-8-16(13-15)23-20(24)18-10-2-3-11-19(18)21(23)25/h4-9,12-13,18-19H,2-3,10-11H2,1H3.
What are the key properties of (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 363.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 2917662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).