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

C25H22N2O5 — CID 27862284

IUPAC(3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-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(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C25H22N2O5/c1-30-18-14-12-16(13-15-18)22-21-23(32-27(22)17-8-4-3-5-9-17)25(29)26(24(21)28)19-10-6-7-11-20(19)31-2/h3-15,21-23H,1-2H3/t21-,22-,23+/m0/s1
InChIKeyARZHICNHPZMVIN-RJGXRXQPSA-N
MW430.46 g/mol
LogP3.75
Rot. Bonds5

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

(3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27862284) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27862284
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-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(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C25H22N2O5/c1-30-18-14-12-16(13-15-18)22-21-23(32-27(22)17-8-4-3-5-9-17)25(29)26(24(21)28)19-10-6-7-11-20(19)31-2/h3-15,21-23H,1-2H3/t21-,22-,23+/m0/s1
InChIKeyARZHICNHPZMVIN-RJGXRXQPSA-N
XLogP3.75
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3R,3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 6586855
(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
(3S,3aS,6aR)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27819595
(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27863055
(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
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2867394
(3R,3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131611
(3R,3aS,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986938
(3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98185040
(3R,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420762
(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420763
(3S,3aR,6aR)-3-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958607

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27862284) is (3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-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(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1.
What is the InChIKey of (3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ARZHICNHPZMVIN-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-30-18-14-12-16(13-15-18)22-21-23(32-27(22)17-8-4-3-5-9-17)25(29)26(24(21)28)19-10-6-7-11-20(19)31-2/h3-15,21-23H,1-2H3/t21-,22-,23+/m0/s1.
What are the key properties of (3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 430.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27862284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).