(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C19H21NO4 — CID 99721659

IUPAC(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C=C[C@@]3(C)O2)cc1
InChIInChI=1S/C19H21NO4/c1-4-11-23-13-7-5-12(6-8-13)20-16(21)14-15(17(20)22)19(3)10-9-18(14,2)24-19/h5-10,14-15H,4,11H2,1-3H3/t14-,15-,18-,19-/m1/s1
InChIKeyHXOSEMFSLDEISO-OHDICMOHSA-N
MW327.38 g/mol
LogP2.70
Rot. Bonds4

About (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 99721659) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID99721659
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C=C[C@@]3(C)O2)cc1
InChIInChI=1S/C19H21NO4/c1-4-11-23-13-7-5-12(6-8-13)20-16(21)14-15(17(20)22)19(3)10-9-18(14,2)24-19/h5-10,14-15H,4,11H2,1-3H3/t14-,15-,18-,19-/m1/s1
InChIKeyHXOSEMFSLDEISO-OHDICMOHSA-N
XLogP2.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.70
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'}

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Related Compounds

(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(15R,19S)-1-methyl-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2177157
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 100811350
(1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99726289
4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3114548
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
(3aS,4R,7R,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 100811320
(1R,2R,6S,7S,8R,10R)-4-(4-propoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50904316

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 99721659) is (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is CCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C=C[C@@]3(C)O2)cc1.
What is the InChIKey of (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is HXOSEMFSLDEISO-OHDICMOHSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-11-23-13-7-5-12(6-8-13)20-16(21)14-15(17(20)22)19(3)10-9-18(14,2)24-19/h5-10,14-15H,4,11H2,1-3H3/t14-,15-,18-,19-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 327.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 99721659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).