(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C24H23NO4 — CID 1217725

IUPAC(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)COc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1C
InChIInChI=1S/C24H23NO4/c1-15-10-11-17(12-16(15)2)22(26)14-29-19-7-5-6-18(13-19)25-23(27)20-8-3-4-9-21(20)24(25)28/h3-7,10-13,20-21H,8-9,14H2,1-2H3/t20-,21+
InChIKeyARDJKSVADWQDFE-OYRHEFFESA-N
MW389.45 g/mol
LogP4.02
Rot. Bonds5

About (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 1217725) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID1217725
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)COc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1C
InChIInChI=1S/C24H23NO4/c1-15-10-11-17(12-16(15)2)22(26)14-29-19-7-5-6-18(13-19)25-23(27)20-8-3-4-9-21(20)24(25)28/h3-7,10-13,20-21H,8-9,14H2,1-2H3/t20-,21+
InChIKeyARDJKSVADWQDFE-OYRHEFFESA-N
XLogP4.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275827
(3aS,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323110
2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4564131
2-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2918060
(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323187
(3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275537
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216888
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216887
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292526
1-(3,4-dimethylphenyl)-2-(3-fluorophenoxy)ethanone
CID 43413436
(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98255147

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 1217725) is (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1C.
What is the InChIKey of (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ARDJKSVADWQDFE-OYRHEFFESA-N. The full InChI is InChI=1S/C24H23NO4/c1-15-10-11-17(12-16(15)2)22(26)14-29-19-7-5-6-18(13-19)25-23(27)20-8-3-4-9-21(20)24(25)28/h3-7,10-13,20-21H,8-9,14H2,1-2H3/t20-,21+.
What are the key properties of (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 389.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 1217725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).