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

C25H21ClN2O5 — CID 27803248

IUPAC(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1
InChIInChI=1S/C25H21ClN2O5/c1-31-18-12-13-19(20(14-18)32-2)22-21-23(33-28(22)17-6-4-3-5-7-17)25(30)27(24(21)29)16-10-8-15(26)9-11-16/h3-14,21-23H,1-2H3/t21-,22+,23+/m0/s1
InChIKeyCADHDHHYHAECGR-YTFSRNRJSA-N
MW464.91 g/mol
LogP4.41
Rot. Bonds5

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

(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27803248) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27803248
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1
InChIInChI=1S/C25H21ClN2O5/c1-31-18-12-13-19(20(14-18)32-2)22-21-23(33-28(22)17-6-4-3-5-7-17)25(30)27(24(21)29)16-10-8-15(26)9-11-16/h3-14,21-23H,1-2H3/t21-,22+,23+/m0/s1
InChIKeyCADHDHHYHAECGR-YTFSRNRJSA-N
XLogP4.41
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

(3R,3aS,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98168486
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1188560
(3S,3aS,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100879276
(3R,3aS,6aS)-5-(3-chlorophenyl)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51492062
(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98186631
3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4663719
(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351900
5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5131459
(3R,3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98162765
methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98174095
3-(2,4-dimethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4679062
(3S,3aS,6aR)-3-(2,4-dimethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100823271

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27803248) is (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1.
What is the InChIKey of (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is CADHDHHYHAECGR-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-31-18-12-13-19(20(14-18)32-2)22-21-23(33-28(22)17-6-4-3-5-7-17)25(30)27(24(21)29)16-10-8-15(26)9-11-16/h3-14,21-23H,1-2H3/t21-,22+,23+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 464.91 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27803248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).