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

C25H21N3O6 — CID 100872481

IUPAC(3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccccc3)O[C@H]2C1=O
InChIInChI=1S/C25H21N3O6/c1-2-33-20-15-9-8-14-19(20)26-24(29)21-22(17-12-6-7-13-18(17)28(31)32)27(34-23(21)25(26)30)16-10-4-3-5-11-16/h3-15,21-23H,2H2,1H3/t21-,22+,23+/m0/s1
InChIKeyWGZWDBGGJLQTEJ-YTFSRNRJSA-N
MW459.46 g/mol
LogP4.04
Rot. Bonds6

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

(3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100872481) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID100872481
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name(3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccccc3)O[C@H]2C1=O
InChIInChI=1S/C25H21N3O6/c1-2-33-20-15-9-8-14-19(20)26-24(29)21-22(17-12-6-7-13-18(17)28(31)32)27(34-23(21)25(26)30)16-10-4-3-5-11-16/h3-15,21-23H,2H2,1H3/t21-,22+,23+/m0/s1
InChIKeyWGZWDBGGJLQTEJ-YTFSRNRJSA-N
XLogP4.04
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.04
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,6aS)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528730
(3S,3aS,6aS)-5-(4-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557254
(3S,3aR,6aS)-5-(4-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51456110
(3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51576538
(3S,3aS,6aR)-5-(2-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100877419
(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,3aS,6aS)-5-(2-ethoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528738
(3R,3aS,6aS)-3-(2-nitrophenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6565368
(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100885821
(3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98177934
(3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360745
3-(3,5-dichloro-2-hydroxyphenyl)-5-(2-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3975449

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100872481) is (3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-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-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccccc3)O[C@H]2C1=O.
What is the InChIKey of (3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is WGZWDBGGJLQTEJ-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-2-33-20-15-9-8-14-19(20)26-24(29)21-22(17-12-6-7-13-18(17)28(31)32)27(34-23(21)25(26)30)16-10-4-3-5-11-16/h3-15,21-23H,2H2,1H3/t21-,22+,23+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 459.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-(2-ethoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100872481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).