5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H22ClN3O3 — CID 2729466

IUPAC5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(C)c1ccc(C2C3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-27(2)17-14-12-16(13-15-17)22-21-23(32-29(22)18-8-4-3-5-9-18)25(31)28(24(21)30)20-11-7-6-10-19(20)26/h3-15,21-23H,1-2H3
InChIKeyPHMDQFHXSRWGJF-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.46
Rot. Bonds4

About 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2729466) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2729466
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(C)c1ccc(C2C3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-27(2)17-14-12-16(13-15-17)22-21-23(32-29(22)18-8-4-3-5-9-18)25(31)28(24(21)30)20-11-7-6-10-19(20)26/h3-15,21-23H,1-2H3
InChIKeyPHMDQFHXSRWGJF-UHFFFAOYSA-N
XLogP4.46
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2729466) is 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN(C)c1ccc(C2C3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PHMDQFHXSRWGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-27(2)17-14-12-16(13-15-17)22-21-23(32-29(22)18-8-4-3-5-9-18)25(31)28(24(21)30)20-11-7-6-10-19(20)26/h3-15,21-23H,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 447.92 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2729466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).