(3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H18ClNO2 — CID 6925071

IUPAC(3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(CCc3ccc(Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H18ClNO2/c1-11-2-7-14-15(10-11)17(21)19(16(14)20)9-8-12-3-5-13(18)6-4-12/h2-6,14-15H,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyIBBHTXSCABFRFA-HUUCEWRRSA-N
MW303.79 g/mol
LogP3.22
Rot. Bonds3

About (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6925071) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6925071
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(CCc3ccc(Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H18ClNO2/c1-11-2-7-14-15(10-11)17(21)19(16(14)20)9-8-12-3-5-13(18)6-4-12/h2-6,14-15H,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyIBBHTXSCABFRFA-HUUCEWRRSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2732202
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 739301
5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2732200
4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
CID 7388425
(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6924979
(3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7323246
5-chloro-2-[2-(dimethylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 126476507
(3aS,7aR)-2-(3,4-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6991136
(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126383749
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
CID 1346172
5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 45127943

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6925071) is (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@H]2C(=O)N(CCc3ccc(Cl)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IBBHTXSCABFRFA-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-2-7-14-15(10-11)17(21)19(16(14)20)9-8-12-3-5-13(18)6-4-12/h2-6,14-15H,7-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 303.79 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6925071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).