(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H23NO4 — CID 96564616

IUPAC(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCOc1cc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1OC
InChIInChI=1S/C18H23NO4/c1-3-23-16-10-12(8-9-15(16)22-2)11-19-17(20)13-6-4-5-7-14(13)18(19)21/h8-10,13-14H,3-7,11H2,1-2H3/t13-,14-/m1/s1
InChIKeyOAALMCBNNUZCJQ-ZIAGYGMSSA-N
MW317.39 g/mol
LogP2.77
Rot. Bonds5

About (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 96564616) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID96564616
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCOc1cc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1OC
InChIInChI=1S/C18H23NO4/c1-3-23-16-10-12(8-9-15(16)22-2)11-19-17(20)13-6-4-5-7-14(13)18(19)21/h8-10,13-14H,3-7,11H2,1-2H3/t13-,14-/m1/s1
InChIKeyOAALMCBNNUZCJQ-ZIAGYGMSSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 167490981
N-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296321
(3aS,7aS)-2-[[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98226607
(3aR,7aS)-2-[[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98226606
(3aR,7aR)-2-[[3-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92888507
2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 50769270
(3aR,7aS)-2-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98296377
N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide
CID 46655434
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(2-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 50769232
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide
CID 55333044
5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide
CID 92867209
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 96564616) is (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCOc1cc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1OC.
What is the InChIKey of (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OAALMCBNNUZCJQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-23-16-10-12(8-9-15(16)22-2)11-19-17(20)13-6-4-5-7-14(13)18(19)21/h8-10,13-14H,3-7,11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 317.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 96564616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).