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

C24H18ClN3O6 — CID 23934118

IUPAC2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)C2ON(c3ccc(Cl)cc3)C(c3cccc([N+](=O)[O-])c3)C2C1=O
InChIInChI=1S/C24H18ClN3O6/c1-33-19-8-3-2-7-18(19)26-23(29)20-21(14-5-4-6-17(13-14)28(31)32)27(34-22(20)24(26)30)16-11-9-15(25)10-12-16/h2-13,20-22H,1H3
InChIKeyZKTVKXZNEPKAHY-UHFFFAOYSA-N
MW479.88 g/mol
LogP4.31
Rot. Bonds5

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

2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 23934118) has the molecular formula C24H18ClN3O6 and a molecular weight of 479.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID23934118
Molecular FormulaC24H18ClN3O6
Molecular Weight479.88 g/mol
Exact Mass479.09
IUPAC Name2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)C2ON(c3ccc(Cl)cc3)C(c3cccc([N+](=O)[O-])c3)C2C1=O
InChIInChI=1S/C24H18ClN3O6/c1-33-19-8-3-2-7-18(19)26-23(29)20-21(14-5-4-6-17(13-14)28(31)32)27(34-22(20)24(26)30)16-11-9-15(25)10-12-16/h2-13,20-22H,1H3
InChIKeyZKTVKXZNEPKAHY-UHFFFAOYSA-N
XLogP4.31
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.88
LogP ≤ 54.31
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

(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
(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
(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
(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
(3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100556284
(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
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423827
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359853
3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 21203234

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 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) is 2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccccc1N1C(=O)C2ON(c3ccc(Cl)cc3)C(c3cccc([N+](=O)[O-])c3)C2C1=O.
What is the InChIKey of 2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ZKTVKXZNEPKAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O6/c1-33-19-8-3-2-7-18(19)26-23(29)20-21(14-5-4-6-17(13-14)28(31)32)27(34-22(20)24(26)30)16-11-9-15(25)10-12-16/h2-13,20-22H,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 479.88 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 23934118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).