3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide

C17H17ClN2O4 — CID 3236089

IUPAC3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide
SMILESO=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)Nc1ccccc1O
InChIInChI=1S/C17H17ClN2O4/c18-10-5-6-11-12(9-10)17(24)20(16(11)23)8-7-15(22)19-13-3-1-2-4-14(13)21/h1-5,11-12,21H,6-9H2,(H,19,22)
InChIKeyGWPVCZBVBBJONV-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.24
Rot. Bonds4

About 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide

3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide (PubChem CID 3236089) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide
PubChem CID3236089
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide
SMILESO=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)Nc1ccccc1O
InChIInChI=1S/C17H17ClN2O4/c18-10-5-6-11-12(9-10)17(24)20(16(11)23)8-7-15(22)19-13-3-1-2-4-14(13)21/h1-5,11-12,21H,6-9H2,(H,19,22)
InChIKeyGWPVCZBVBBJONV-UHFFFAOYSA-N
XLogP2.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylquinolin-8-yl)propanamide
CID 2909434
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)acetamide
CID 2870948
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetylphenyl)propanamide
CID 9120134
(3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98138120
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
(3aR,7aS)-5-chloro-2-(4-hydroxybutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7006324
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-morpholin-4-ylphenyl)propanamide
CID 7922287
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-morpholin-4-ylphenyl)propanamide
CID 7922288
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 7733058
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylacetamide
CID 778721

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide?
The IUPAC name of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide (CID 3236089) is 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide.
What is the SMILES notation for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide?
The canonical SMILES for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide is O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)Nc1ccccc1O.
What is the InChIKey of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide?
The InChIKey is GWPVCZBVBBJONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c18-10-5-6-11-12(9-10)17(24)20(16(11)23)8-7-15(22)19-13-3-1-2-4-14(13)21/h1-5,11-12,21H,6-9H2,(H,19,22).
What are the key properties of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide?
3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide has a molecular weight of 348.79 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide is sourced from PubChem (CID 3236089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).