[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate

C21H17NO4 — CID 2173228

IUPAC[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate
SMILESO=C(Oc1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H17NO4/c23-19-15-10-4-5-11-16(15)20(24)22(19)17-12-6-7-13-18(17)26-21(25)14-8-2-1-3-9-14/h1-9,12-13,15-16H,10-11H2/t15-,16+
InChIKeyYFVLKHXQNNZVHQ-IYBDPMFKSA-N
MW347.37 g/mol
LogP3.36
Rot. Bonds3

About [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate

[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate (PubChem CID 2173228) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate
PubChem CID2173228
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate
SMILESO=C(Oc1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H17NO4/c23-19-15-10-4-5-11-16(15)20(24)22(19)17-12-6-7-13-18(17)26-21(25)14-8-2-1-3-9-14/h1-9,12-13,15-16H,10-11H2/t15-,16+
InChIKeyYFVLKHXQNNZVHQ-IYBDPMFKSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate
CID 7124701
[2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124763103
[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 2301395
naphthalen-1-yl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27903182
(1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2902796
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7000603
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate
CID 7297993
2-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2918060
(4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1218234
(2-oxo-1,2-diphenylethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 3998950
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27153295
2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59164668

Frequently Asked Questions

What is the IUPAC name of [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate?
The IUPAC name of [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate (CID 2173228) is [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate.
What is the SMILES notation for [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate?
The canonical SMILES for [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate is O=C(Oc1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1.
What is the InChIKey of [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate?
The InChIKey is YFVLKHXQNNZVHQ-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H17NO4/c23-19-15-10-4-5-11-16(15)20(24)22(19)17-12-6-7-13-18(17)26-21(25)14-8-2-1-3-9-14/h1-9,12-13,15-16H,10-11H2/t15-,16+.
What are the key properties of [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate?
[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate has a molecular weight of 347.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate is sourced from PubChem (CID 2173228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).