2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate

C25H18FN2O6- — CID 2000503

IUPAC2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C25H19FN2O6/c26-15-10-12-16(13-11-15)27-24(31)21-22(18-8-4-5-9-19(18)33-14-20(29)30)28(34-23(21)25(27)32)17-6-2-1-3-7-17/h1-13,21-23H,14H2,(H,29,30)/p-1/t21-,22-,23+/m0/s1
InChIKeyLJPHILJUFXPTNI-RJGXRXQPSA-M
MW461.43 g/mol
LogP2.01
Rot. Bonds6

About 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate

2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate (PubChem CID 2000503) has the molecular formula C25H18FN2O6- and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate
PubChem CID2000503
Molecular FormulaC25H18FN2O6-
Molecular Weight461.43 g/mol
Exact Mass461.12
IUPAC Name2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C25H19FN2O6/c26-15-10-12-16(13-11-15)27-24(31)21-22(18-8-4-5-9-19(18)33-14-20(29)30)28(34-23(21)25(27)32)17-6-2-1-3-7-17/h1-13,21-23H,14H2,(H,29,30)/p-1/t21-,22-,23+/m0/s1
InChIKeyLJPHILJUFXPTNI-RJGXRXQPSA-M
XLogP2.01
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate with MolForge

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Related Compounds

2-[2-(4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)phenoxy]acetic acid
CID 665707
(3R,3aS,6aS)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27761433
(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2007411
(3R,3aR,6aR)-5-(4-chlorophenyl)-3-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27810514
(3S,3aS,6aR)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40627406
(3S,3aS,6aS)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7182392
(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
4-[(3R,3aS,6aR)-3-(2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 70695065
(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
(3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27830963
5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5131459
(3S,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958546

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate?
The IUPAC name of 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate (CID 2000503) is 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate is O=C([O-])COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1.
What is the InChIKey of 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate?
The InChIKey is LJPHILJUFXPTNI-RJGXRXQPSA-M. The full InChI is InChI=1S/C25H19FN2O6/c26-15-10-12-16(13-11-15)27-24(31)21-22(18-8-4-5-9-19(18)33-14-20(29)30)28(34-23(21)25(27)32)17-6-2-1-3-7-17/h1-13,21-23H,14H2,(H,29,30)/p-1/t21-,22-,23+/m0/s1.
What are the key properties of 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate?
2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate has a molecular weight of 461.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 2000503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).