3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C29H21FN2O3 — CID 4640725

IUPAC3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON(c3ccccc3)C(c3ccc(F)cc3)C2(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H21FN2O3/c30-22-18-16-20(17-19-22)25-29(21-10-4-1-5-11-21)26(35-32(25)24-14-8-3-9-15-24)27(33)31(28(29)34)23-12-6-2-7-13-23/h1-19,25-26H
InChIKeyBRWWJDBGEXMDRA-UHFFFAOYSA-N
MW464.50 g/mol
LogP5.20
Rot. Bonds4

About 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4640725) has the molecular formula C29H21FN2O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID4640725
Molecular FormulaC29H21FN2O3
Molecular Weight464.50 g/mol
Exact Mass464.15
IUPAC Name3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1C2ON(c3ccccc3)C(c3ccc(F)cc3)C2(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H21FN2O3/c30-22-18-16-20(17-19-22)25-29(21-10-4-1-5-11-21)26(35-32(25)24-14-8-3-9-15-24)27(33)31(28(29)34)23-12-6-2-7-13-23/h1-19,25-26H
InChIKeyBRWWJDBGEXMDRA-UHFFFAOYSA-N
XLogP5.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 55.20
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

(3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6554715
5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3418660
5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4181416
(3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40927302
(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42579018
2,3a-diphenyl-3-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4315294
5-(3,4-dichlorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3622263
3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3539395
5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3733904
(3S,3aR,6aR)-5-(4-methoxyphenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420456
(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7321631
5-(3,5-dichlorophenyl)-3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5171870

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4640725) is 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1C2ON(c3ccccc3)C(c3ccc(F)cc3)C2(c2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is BRWWJDBGEXMDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O3/c30-22-18-16-20(17-19-22)25-29(21-10-4-1-5-11-21)26(35-32(25)24-14-8-3-9-15-24)27(33)31(28(29)34)23-12-6-2-7-13-23/h1-19,25-26H.
What are the key properties of 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 464.50 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4640725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).