(3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H20Cl2N2O3 — CID 98162748

IUPAC(3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C25H20Cl2N2O3/c1-2-15-11-13-16(14-12-15)21-20-23(32-29(21)17-7-4-3-5-8-17)25(31)28(24(20)30)22-18(26)9-6-10-19(22)27/h3-14,20-21,23H,2H2,1H3/t20-,21+,23-/m0/s1
InChIKeyVQZSFLRIFPUOGK-XJUOHMSHSA-N
MW467.35 g/mol
LogP5.61
Rot. Bonds4

About (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98162748) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98162748
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name(3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C25H20Cl2N2O3/c1-2-15-11-13-16(14-12-15)21-20-23(32-29(21)17-7-4-3-5-8-17)25(31)28(24(20)30)22-18(26)9-6-10-19(22)27/h3-14,20-21,23H,2H2,1H3/t20-,21+,23-/m0/s1
InChIKeyVQZSFLRIFPUOGK-XJUOHMSHSA-N
XLogP5.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.61
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

(3S,3aR,6aR)-3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349710
(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586799
(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354502
(3S,3aR,6aS)-5-(2,6-dichlorophenyl)-2-phenyl-3-propyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7461077
(3S,3aR,6aR)-3-(4-ethylphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124775214
N-[4-[(3S,3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl]acetamide
CID 93116496
(3S,3aR,6aS)-5-(2,6-dimethylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906805
(3S,3aR,6aR)-5-(2-chlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27845177
(3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494074
(3S,3aR,6aR)-3-(4-ethylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27829780
(3S,3aR,6aR)-3-(4-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
(3R,3aR,6aR)-5-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98352384

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98162748) is (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1.
What is the InChIKey of (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VQZSFLRIFPUOGK-XJUOHMSHSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-2-15-11-13-16(14-12-15)21-20-23(32-29(21)17-7-4-3-5-8-17)25(31)28(24(20)30)22-18(26)9-6-10-19(22)27/h3-14,20-21,23H,2H2,1H3/t20-,21+,23-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 467.35 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(2,6-dichlorophenyl)-3-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98162748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).