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

C23H15Cl2N3O5 — CID 27845357

IUPAC(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H15Cl2N3O5/c24-17-10-9-15(12-18(17)25)26-22(29)19-20(13-5-4-8-16(11-13)28(31)32)27(33-21(19)23(26)30)14-6-2-1-3-7-14/h1-12,19-21H/t19-,20-,21+/m0/s1
InChIKeyFPWJGVZMUJRDLG-PCCBWWKXSA-N
MW484.30 g/mol
LogP4.95
Rot. Bonds4

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

(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27845357) has the molecular formula C23H15Cl2N3O5 and a molecular weight of 484.30 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27845357
Molecular FormulaC23H15Cl2N3O5
Molecular Weight484.30 g/mol
Exact Mass483.04
IUPAC Name(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H15Cl2N3O5/c24-17-10-9-15(12-18(17)25)26-22(29)19-20(13-5-4-8-16(11-13)28(31)32)27(33-21(19)23(26)30)14-6-2-1-3-7-14/h1-12,19-21H/t19-,20-,21+/m0/s1
InChIKeyFPWJGVZMUJRDLG-PCCBWWKXSA-N
XLogP4.95
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS,6aS)-5-(3,4-dichlorophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524882
(3S,3aS,6aR)-3-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6588604
4-[(3R,3aS,6aR)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 100822698
5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3827448
(3R,3aR,6aR)-5-(3,4-dichlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51522828
5-(3-nitrophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23822408
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124817238
(3R,3aR,6aR)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124524773
(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 97301439
5-(3-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23761281
(3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 99977926

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27845357) is (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FPWJGVZMUJRDLG-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H15Cl2N3O5/c24-17-10-9-15(12-18(17)25)26-22(29)19-20(13-5-4-8-16(11-13)28(31)32)27(33-21(19)23(26)30)14-6-2-1-3-7-14/h1-12,19-21H/t19-,20-,21+/m0/s1.
What are the key properties of (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 484.30 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27845357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).