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

C24H19N3O6 — CID 7071525

IUPAC(3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C24H19N3O6/c1-32-19-13-6-5-12-18(19)25-23(28)20-21(15-8-7-11-17(14-15)27(30)31)26(33-22(20)24(25)29)16-9-3-2-4-10-16/h2-14,20-22H,1H3/t20-,21+,22-/m1/s1
InChIKeyZGJQSPINOPAOTC-BHIFYINESA-N
MW445.43 g/mol
LogP3.65
Rot. Bonds5

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

(3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7071525) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7071525
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name(3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C24H19N3O6/c1-32-19-13-6-5-12-18(19)25-23(28)20-21(15-8-7-11-17(14-15)27(30)31)26(33-22(20)24(25)29)16-9-3-2-4-10-16/h2-14,20-22H,1H3/t20-,21+,22-/m1/s1
InChIKeyZGJQSPINOPAOTC-BHIFYINESA-N
XLogP3.65
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23934118
(3S,3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124776120
(3S,3aR,6aR)-5-(2-methylphenyl)-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770250
(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27863876
(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27863055
(3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27862284
(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,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)-5-naphthalen-1-yl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773934
(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
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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7071525) is (3R,3aR,6aR)-5-(2-methoxyphenyl)-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,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccccc1N1C(=O)[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ZGJQSPINOPAOTC-BHIFYINESA-N. The full InChI is InChI=1S/C24H19N3O6/c1-32-19-13-6-5-12-18(19)25-23(28)20-21(15-8-7-11-17(14-15)27(30)31)26(33-22(20)24(25)29)16-9-3-2-4-10-16/h2-14,20-22H,1H3/t20-,21+,22-/m1/s1.
What are the key properties of (3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 445.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7071525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).