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

C28H28N2O4 — CID 124773470

IUPAC(3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C(C)(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C28H28N2O4/c1-28(2,3)19-12-10-18(11-13-19)24-23-25(34-30(24)21-8-6-5-7-9-21)27(32)29(26(23)31)20-14-16-22(33-4)17-15-20/h5-17,23-25H,1-4H3/t23-,24-,25-/m1/s1
InChIKeyGWYMEFLNMYFRLW-UBFVSLLYSA-N
MW456.54 g/mol
LogP5.04
Rot. Bonds4

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

(3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124773470) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID124773470
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C(C)(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C28H28N2O4/c1-28(2,3)19-12-10-18(11-13-19)24-23-25(34-30(24)21-8-6-5-7-9-21)27(32)29(26(23)31)20-14-16-22(33-4)17-15-20/h5-17,23-25H,1-4H3/t23-,24-,25-/m1/s1
InChIKeyGWYMEFLNMYFRLW-UBFVSLLYSA-N
XLogP5.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-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)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6588708
(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,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-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3841330
(3S,3aS,6aR)-3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27761282
(3S,3aR,6aS)-3-(4-tert-butylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2009981
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,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,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
(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
(3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360487
(3R,3aR,6aS)-3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575805

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124773470) is (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C(C)(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1.
What is the InChIKey of (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GWYMEFLNMYFRLW-UBFVSLLYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-28(2,3)19-12-10-18(11-13-19)24-23-25(34-30(24)21-8-6-5-7-9-21)27(32)29(26(23)31)20-14-16-22(33-4)17-15-20/h5-17,23-25H,1-4H3/t23-,24-,25-/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 456.54 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124773470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).