(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

C24H19ClN2O3 — CID 6586644

IUPAC(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
SMILESCc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C24H19ClN2O3/c1-15-7-5-6-10-19(15)21-20-22(30-27(21)18-8-3-2-4-9-18)24(29)26(23(20)28)17-13-11-16(25)12-14-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyGYMNKLBWYBVUMP-FKBYEOEOSA-N
MW418.88 g/mol
LogP4.70
Rot. Bonds3

About (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

(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 (PubChem CID 6586644) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6586644
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name(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
SMILESCc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C24H19ClN2O3/c1-15-7-5-6-10-19(15)21-20-22(30-27(21)18-8-3-2-4-9-18)24(29)26(23(20)28)17-13-11-16(25)12-14-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyGYMNKLBWYBVUMP-FKBYEOEOSA-N
XLogP4.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.70
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,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7559997
(3S,3aR,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7559998
(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
(3S,3aR,6aR)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773412
(3R,3aS,6aR)-3,5-bis(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2044007
4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 3782385
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)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896895
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100866455
(3R,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27816736
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2ON1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is GYMNKLBWYBVUMP-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-15-7-5-6-10-19(15)21-20-22(30-27(21)18-8-3-2-4-9-18)24(29)26(23(20)28)17-13-11-16(25)12-14-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.88 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6586644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).