(3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H24ClNO4 — CID 27904067

IUPAC(3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)COc2ccc(Cl)cc2N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1C
InChIInChI=1S/C24H24ClNO4/c1-14-7-8-16(11-15(14)2)21(27)13-30-22-10-9-17(25)12-20(22)26-23(28)18-5-3-4-6-19(18)24(26)29/h7-12,18-19H,3-6,13H2,1-2H3/t18-,19+
InChIKeyLMEHFKMJWYTNJD-KDURUIRLSA-N
MW425.91 g/mol
LogP4.90
Rot. Bonds5

About (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 27904067) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID27904067
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name(3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)COc2ccc(Cl)cc2N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1C
InChIInChI=1S/C24H24ClNO4/c1-14-7-8-16(11-15(14)2)21(27)13-30-22-10-9-17(25)12-20(22)26-23(28)18-5-3-4-6-19(18)24(26)29/h7-12,18-19H,3-6,13H2,1-2H3/t18-,19+
InChIKeyLMEHFKMJWYTNJD-KDURUIRLSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2918060
(1S,2S,6S,7R)-4-[5-chloro-2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41065894
(1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375634
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124723379
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98279113
(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292884
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216887
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216888
(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1217725
4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 170153419
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide
CID 42846649
[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4077530

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 27904067) is (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(C(=O)COc2ccc(Cl)cc2N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1C.
What is the InChIKey of (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LMEHFKMJWYTNJD-KDURUIRLSA-N. The full InChI is InChI=1S/C24H24ClNO4/c1-14-7-8-16(11-15(14)2)21(27)13-30-22-10-9-17(25)12-20(22)26-23(28)18-5-3-4-6-19(18)24(26)29/h7-12,18-19H,3-6,13H2,1-2H3/t18-,19+.
What are the key properties of (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 425.91 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[5-chloro-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 27904067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).