(3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H25NO4 — CID 7375675

IUPAC(3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)[C@H](C)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H25NO4/c1-15-7-9-17(10-8-15)22(26)16(2)29-19-13-11-18(12-14-19)25-23(27)20-5-3-4-6-21(20)24(25)28/h7-14,16,20-21H,3-6H2,1-2H3/t16-,20+,21+/m0/s1
InChIKeyLSHYUQYAONVRMC-ZLGUVYLKSA-N
MW391.47 g/mol
LogP4.32
Rot. Bonds5

About (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7375675) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7375675
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)[C@H](C)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H25NO4/c1-15-7-9-17(10-8-15)22(26)16(2)29-19-13-11-18(12-14-19)25-23(27)20-5-3-4-6-21(20)24(25)28/h7-14,16,20-21H,3-6H2,1-2H3/t16-,20+,21+/m0/s1
InChIKeyLSHYUQYAONVRMC-ZLGUVYLKSA-N
XLogP4.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292312
(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11892042
(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1217728
propan-2-yl 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179450
propan-2-yl 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179451
(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
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4524584
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4119546
[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7297980
(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7112812
2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-methylphenyl)propan-1-one
CID 43411837
(3aR,7aR)-2-[4-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766153

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7375675) is (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(C(=O)[C@H](C)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1.
What is the InChIKey of (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LSHYUQYAONVRMC-ZLGUVYLKSA-N. The full InChI is InChI=1S/C24H25NO4/c1-15-7-9-17(10-8-15)22(26)16(2)29-19-13-11-18(12-14-19)25-23(27)20-5-3-4-6-21(20)24(25)28/h7-14,16,20-21H,3-6H2,1-2H3/t16-,20+,21+/m0/s1.
What are the key properties of (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 391.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7375675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).