(3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H23NO4 — CID 124715066

IUPAC(3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C23H23NO4/c1-15-11-12-17-18(13-15)23(27)24(22(17)26)19-9-5-6-10-21(19)28-14-20(25)16-7-3-2-4-8-16/h2-10,15,17-18H,11-14H2,1H3/t15-,17-,18+/m1/s1
InChIKeyNQUSDZVGNBFUCT-NXHRZFHOSA-N
MW377.44 g/mol
LogP3.87
Rot. Bonds5

About (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124715066) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID124715066
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C23H23NO4/c1-15-11-12-17-18(13-15)23(27)24(22(17)26)19-9-5-6-10-21(19)28-14-20(25)16-7-3-2-4-8-16/h2-10,15,17-18H,11-14H2,1H3/t15-,17-,18+/m1/s1
InChIKeyNQUSDZVGNBFUCT-NXHRZFHOSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2919504
(3aR,5R,7aS)-2-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292423
(3aS,5R,7aR)-2-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98254827
[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate
CID 7124701
(3aR,5S,7aR)-5-methyl-2-(4-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7275841
(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292884
[4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate
CID 5015349
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7000603
(1R,2R,6S,7R,8S,10S)-4-(2-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98279077
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate
CID 7297993
(3aS,5R,7aS)-2-[3-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98255032
(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 41039080

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124715066) is (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is NQUSDZVGNBFUCT-NXHRZFHOSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15-11-12-17-18(13-15)23(27)24(22(17)26)19-9-5-6-10-21(19)28-14-20(25)16-7-3-2-4-8-16/h2-10,15,17-18H,11-14H2,1H3/t15-,17-,18+/m1/s1.
What are the key properties of (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 377.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124715066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).