(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H20ClNO3 — CID 126383749

IUPAC(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)N(CCOc3ccc(Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H20ClNO3/c1-11-9-15-16(10-12(11)2)18(22)20(17(15)21)7-8-23-14-5-3-13(19)4-6-14/h3-6,15-16H,7-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyVGUUEGDUVBVHJD-HZPDHXFCSA-N
MW333.81 g/mol
LogP3.45
Rot. Bonds4

About (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 126383749) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID126383749
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)C[C@H]2C(=O)N(CCOc3ccc(Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H20ClNO3/c1-11-9-15-16(10-12(11)2)18(22)20(17(15)21)7-8-23-14-5-3-13(19)4-6-14/h3-6,15-16H,7-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyVGUUEGDUVBVHJD-HZPDHXFCSA-N
XLogP3.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124542832
(3R)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2,5-dione
CID 98280034
3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 61032116
2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513805
1-[2-(4-chlorophenoxy)ethyl]-3-cyclopentylimidazolidine-2,4,5-trione
CID 2663052
(2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 92736534
5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 71671010
(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126077759
1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180667
3-[2-(4-chlorophenoxy)ethyl]-5,5-diethylimidazolidine-2,4-dione
CID 7181008
2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2732202
(3aR,7aR)-2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6925071

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 126383749) is (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C)C[C@H]2C(=O)N(CCOc3ccc(Cl)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VGUUEGDUVBVHJD-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-11-9-15-16(10-12(11)2)18(22)20(17(15)21)7-8-23-14-5-3-13(19)4-6-14/h3-6,15-16H,7-10H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 333.81 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 126383749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).