(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

C25H21ClN2O4 — CID 27810514

IUPAC(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
SMILESCCOc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C25H21ClN2O4/c1-2-31-20-11-7-6-10-19(20)22-21-23(32-28(22)18-8-4-3-5-9-18)25(30)27(24(21)29)17-14-12-16(26)13-15-17/h3-15,21-23H,2H2,1H3/t21-,22+,23-/m1/s1
InChIKeyBVWGGNMNALAHCY-XPWALMASSA-N
MW448.91 g/mol
LogP4.79
Rot. Bonds5

About (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

(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 (PubChem CID 27810514) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27810514
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(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
SMILESCCOc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C25H21ClN2O4/c1-2-31-20-11-7-6-10-19(20)22-21-23(32-28(22)18-8-4-3-5-9-18)25(30)27(24(21)29)17-14-12-16(26)13-15-17/h3-15,21-23H,2H2,1H3/t21-,22+,23-/m1/s1
InChIKeyBVWGGNMNALAHCY-XPWALMASSA-N
XLogP4.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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,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,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
(3R,3aS,6aS)-5-(4-chlorophenyl)-3-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586644
(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100885821
(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,3aS,6aR)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40627406
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)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98168486
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1188560
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27803248
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is BVWGGNMNALAHCY-XPWALMASSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-2-31-20-11-7-6-10-19(20)22-21-23(32-28(22)18-8-4-3-5-9-18)25(30)27(24(21)29)17-14-12-16(26)13-15-17/h3-15,21-23H,2H2,1H3/t21-,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.91 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27810514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).