(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H16ClNO3 — CID 98353824

IUPAC(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1Cl
InChIInChI=1S/C16H16ClNO3/c1-9-4-3-5-11-14(9)16(20)18(15(11)19)10-6-7-13(21-2)12(17)8-10/h3-4,6-9,11,14H,5H2,1-2H3/t9-,11+,14+/m0/s1
InChIKeyQIRKFQGQWYOLJK-DRCTWCGVSA-N
MW305.76 g/mol
LogP3.05
Rot. Bonds2

About (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98353824) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98353824
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1Cl
InChIInChI=1S/C16H16ClNO3/c1-9-4-3-5-11-14(9)16(20)18(15(11)19)10-6-7-13(21-2)12(17)8-10/h3-4,6-9,11,14H,5H2,1-2H3/t9-,11+,14+/m0/s1
InChIKeyQIRKFQGQWYOLJK-DRCTWCGVSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.05
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

5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 898781
2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14151443
(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7428585
(3aS,4R,7aR)-2-[4-(3,4-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11902548
(3aS,4S,7aR)-2-[4-(3,4-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11902547
(1S,2S,6R,7R)-4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900771
4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 11947039
(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544978
(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7404995
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1291777

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98353824) is (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(N2C(=O)[C@@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1Cl.
What is the InChIKey of (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QIRKFQGQWYOLJK-DRCTWCGVSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-9-4-3-5-11-14(9)16(20)18(15(11)19)10-6-7-13(21-2)12(17)8-10/h3-4,6-9,11,14H,5H2,1-2H3/t9-,11+,14+/m0/s1.
What are the key properties of (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 305.76 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98353824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).