(3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H18Cl2N2O4 — CID 98360916

IUPAC(3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3cc(Cl)cc(Cl)c3O)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H18Cl2N2O4/c25-15-11-17(21(29)18(26)12-15)20-19-22(32-28(20)16-9-5-2-6-10-16)24(31)27(23(19)30)13-14-7-3-1-4-8-14/h1-12,19-20,22,29H,13H2/t19-,20+,22+/m0/s1
InChIKeyRZOPRTLUUCKVMN-TUNNFDKTSA-N
MW469.32 g/mol
LogP4.75
Rot. Bonds4

About (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360916) has the molecular formula C24H18Cl2N2O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98360916
Molecular FormulaC24H18Cl2N2O4
Molecular Weight469.32 g/mol
Exact Mass468.06
IUPAC Name(3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3cc(Cl)cc(Cl)c3O)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H18Cl2N2O4/c25-15-11-17(21(29)18(26)12-15)20-19-22(32-28(20)16-9-5-2-6-10-16)24(31)27(23(19)30)13-14-7-3-1-4-8-14/h1-12,19-20,22,29H,13H2/t19-,20+,22+/m0/s1
InChIKeyRZOPRTLUUCKVMN-TUNNFDKTSA-N
XLogP4.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707273
(3S,3aS,6aS)-5-benzyl-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11913727
(3R,3aS,6aR)-5-benzyl-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7481127
(3R,3aS,6aS)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578353
5-benzyl-3-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5210517
(3S,3aR,6aR)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7005801
(3R,3aS,6aR)-5-benzyl-3-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7731975
(3S,3aR,6aR)-5-benzyl-3-(2-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27819754
(3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 57387837
(3R,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360954
(3R,3aR,6aS)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528749
(3S,3aR,6aR)-3-(3,5-dichloro-2-hydroxyphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528687

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360916) is (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](c3cc(Cl)cc(Cl)c3O)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is RZOPRTLUUCKVMN-TUNNFDKTSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4/c25-15-11-17(21(29)18(26)12-15)20-19-22(32-28(20)16-9-5-2-6-10-16)24(31)27(23(19)30)13-14-7-3-1-4-8-14/h1-12,19-20,22,29H,13H2/t19-,20+,22+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 469.32 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-benzyl-3-(3,5-dichloro-2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).