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

C21H19NO4 — CID 4694793

IUPAC[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate
SMILESO=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C21H19NO4/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/h1-3,6-9,12-13,15-16H,4-5,10-11H2
InChIKeyHEANSDKCGYGBSW-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.59
Rot. Bonds3

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

[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate (PubChem CID 4694793) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate
PubChem CID4694793
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate
SMILESO=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C21H19NO4/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/h1-3,6-9,12-13,15-16H,4-5,10-11H2
InChIKeyHEANSDKCGYGBSW-UHFFFAOYSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.59
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'}

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Related Compounds

2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
Nan 190
CID 4431
1-Acetyl-3,3-bis(4-(acetyloxy)phenyl)-1,3-dihydro-2H-indol-2-one
CID 29321
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 4171474
2-[3-(Dimethylamino)-4-methoxyphenyl]isoindole-1,3-dione
CID 25271533
(2-Benzamidophenyl) benzoate
CID 226518
2-(4-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 709445
Phthalimide, N-(3-(2-oxo-3-benzoxazolinyl)propyl)-
CID 210031
N-(3-Benzyloxyphenyl)phthalimide
CID 3361967
3-Benzoyl-3H-benzooxazol-2-one
CID 689063
N-{4-[2-(4-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 44537911

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate?
The IUPAC name of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate (CID 4694793) is [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate.
What is the SMILES notation for [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate?
The canonical SMILES for [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate is O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1.
What is the InChIKey of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate?
The InChIKey is HEANSDKCGYGBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/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/h1-3,6-9,12-13,15-16H,4-5,10-11H2.
What are the key properties of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate?
[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzoate is sourced from PubChem (CID 4694793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).