(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H21ClN2O4 — CID 27794641

IUPAC(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15-3-9-18(10-4-15)27-24(29)21-22(16-5-13-20(31-2)14-6-16)28(32-23(21)25(27)30)19-11-7-17(26)8-12-19/h3-14,21-23H,1-2H3/t21-,22-,23+/m0/s1
InChIKeyZTJMXKJXJKCFMB-RJGXRXQPSA-N
MW448.91 g/mol
LogP4.71
Rot. Bonds4

About (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27794641) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27794641
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15-3-9-18(10-4-15)27-24(29)21-22(16-5-13-20(31-2)14-6-16)28(32-23(21)25(27)30)19-11-7-17(26)8-12-19/h3-14,21-23H,1-2H3/t21-,22-,23+/m0/s1
InChIKeyZTJMXKJXJKCFMB-RJGXRXQPSA-N
XLogP4.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2,5-bis(4-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882748
(3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51459346
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23994093
(3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11918404
(3S,3aR,6aS)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11903550
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711419
(3S,3aR,6aS)-3,5-bis(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1043935
ethyl 4-[(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 51579692
ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 6551780
ethyl 4-[(3R,3aR,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 97301436
(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
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27794641) is (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-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(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ZTJMXKJXJKCFMB-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-3-9-18(10-4-15)27-24(29)21-22(16-5-13-20(31-2)14-6-16)28(32-23(21)25(27)30)19-11-7-17(26)8-12-19/h3-14,21-23H,1-2H3/t21-,22-,23+/m0/s1.
What are the key properties of (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 448.91 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27794641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).