(3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H25NO4 — CID 11893207

IUPAC(3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)[C@@H](C)Oc2cccc(N3C(=O)[C@@H]4[C@H](CC=C[C@@H]4C)C3=O)c2)cc1
InChIInChI=1S/C25H25NO4/c1-15-10-12-18(13-11-15)23(27)17(3)30-20-8-5-7-19(14-20)26-24(28)21-9-4-6-16(2)22(21)25(26)29/h4-8,10-14,16-17,21-22H,9H2,1-3H3/t16-,17+,21-,22-/m0/s1
InChIKeyITUNJPYETJCQPB-YVCBRDFCSA-N
MW403.48 g/mol
LogP4.35
Rot. Bonds5

About (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11893207) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11893207
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)[C@@H](C)Oc2cccc(N3C(=O)[C@@H]4[C@H](CC=C[C@@H]4C)C3=O)c2)cc1
InChIInChI=1S/C25H25NO4/c1-15-10-12-18(13-11-15)23(27)17(3)30-20-8-5-7-19(14-20)26-24(28)21-9-4-6-16(2)22(21)25(26)29/h4-8,10-14,16-17,21-22H,9H2,1-3H3/t16-,17+,21-,22-/m0/s1
InChIKeyITUNJPYETJCQPB-YVCBRDFCSA-N
XLogP4.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.35
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'}

Analyze (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11898332
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7334481
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11894288
[3-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate
CID 1304765
[3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate
CID 27790916
(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1217728
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1291777
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99736229
(3aS,4S,7aS)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881596

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11893207) is (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(C(=O)[C@@H](C)Oc2cccc(N3C(=O)[C@@H]4[C@H](CC=C[C@@H]4C)C3=O)c2)cc1.
What is the InChIKey of (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ITUNJPYETJCQPB-YVCBRDFCSA-N. The full InChI is InChI=1S/C25H25NO4/c1-15-10-12-18(13-11-15)23(27)17(3)30-20-8-5-7-19(14-20)26-24(28)21-9-4-6-16(2)22(21)25(26)29/h4-8,10-14,16-17,21-22H,9H2,1-3H3/t16-,17+,21-,22-/m0/s1.
What are the key properties of (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 403.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11893207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).