(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C20H21ClN2O5 — CID 8624349

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H21ClN2O5/c1-2-27-16-10-12(11-22)9-15(21)18(16)28-17(24)7-8-23-19(25)13-5-3-4-6-14(13)20(23)26/h9-10,13-14H,2-8H2,1H3/t13-,14+
InChIKeyODMMGONZLQBEEX-OKILXGFUSA-N
MW404.85 g/mol
LogP3.08
Rot. Bonds6

About (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8624349) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8624349
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H21ClN2O5/c1-2-27-16-10-12(11-22)9-15(21)18(16)28-17(24)7-8-23-19(25)13-5-3-4-6-14(13)20(23)26/h9-10,13-14H,2-8H2,1H3/t13-,14+
InChIKeyODMMGONZLQBEEX-OKILXGFUSA-N
XLogP3.08
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8928415
(4-chloro-2,6-dimethylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8914044
(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8863502
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate
CID 37006827
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 9097389
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
CID 24524410

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 8624349) is (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is CCOc1cc(C#N)cc(Cl)c1OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is ODMMGONZLQBEEX-OKILXGFUSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-2-27-16-10-12(11-22)9-15(21)18(16)28-17(24)7-8-23-19(25)13-5-3-4-6-14(13)20(23)26/h9-10,13-14H,2-8H2,1H3/t13-,14+.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 404.85 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8624349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).