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

C25H21FN2O4 — CID 51528691

IUPAC(3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C25H21FN2O4/c1-2-31-20-13-11-18(12-14-20)27-24(29)21-22(16-7-6-8-17(26)15-16)28(32-23(21)25(27)30)19-9-4-3-5-10-19/h3-15,21-23H,2H2,1H3/t21-,22-,23-/m0/s1
InChIKeyGLVBQKOMRGPEFT-VABKMULXSA-N
MW432.45 g/mol
LogP4.28
Rot. Bonds5

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

(3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51528691) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID51528691
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name(3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C25H21FN2O4/c1-2-31-20-13-11-18(12-14-20)27-24(29)21-22(16-7-6-8-17(26)15-16)28(32-23(21)25(27)30)19-9-4-3-5-10-19/h3-15,21-23H,2H2,1H3/t21-,22-,23-/m0/s1
InChIKeyGLVBQKOMRGPEFT-VABKMULXSA-N
XLogP4.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3S,3aR,6aS)-3-(3-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2041760
(3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896947
(3S,3aS,6aR)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100883843
(3R,3aR,6aR)-3-(4-ethoxyphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360898
(3R,3aS,6aS)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586740
(3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457823
5-(4-ethoxyphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3893875
5-(4-butoxyphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3887400
(3S,3aS,6aR)-2,3-diphenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100871738
(3R,3aS,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100818928
(3S,3aS,6aS)-3-(4-butoxy-3-ethoxyphenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528780

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51528691) is (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GLVBQKOMRGPEFT-VABKMULXSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-2-31-20-13-11-18(12-14-20)27-24(29)21-22(16-7-6-8-17(26)15-16)28(32-23(21)25(27)30)19-9-4-3-5-10-19/h3-15,21-23H,2H2,1H3/t21-,22-,23-/m0/s1.
What are the key properties of (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 432.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-(4-ethoxyphenyl)-3-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51528691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).