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

C25H20ClN3O6 — CID 100875269

IUPAC(3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cc([N+](=O)[O-])ccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C25H20ClN3O6/c1-2-34-18-11-8-15(9-12-18)27-24(30)21-22(19-14-17(29(32)33)10-13-20(19)26)28(35-23(21)25(27)31)16-6-4-3-5-7-16/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m0/s1
InChIKeyPTRLPRDADMWKPV-YTFSRNRJSA-N
MW493.90 g/mol
LogP4.70
Rot. Bonds6

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

(3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100875269) has the molecular formula C25H20ClN3O6 and a molecular weight of 493.90 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID100875269
Molecular FormulaC25H20ClN3O6
Molecular Weight493.90 g/mol
Exact Mass493.10
IUPAC Name(3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cc([N+](=O)[O-])ccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C25H20ClN3O6/c1-2-34-18-11-8-15(9-12-18)27-24(30)21-22(19-14-17(29(32)33)10-13-20(19)26)28(35-23(21)25(27)31)16-6-4-3-5-7-16/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m0/s1
InChIKeyPTRLPRDADMWKPV-YTFSRNRJSA-N
XLogP4.70
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 54.70
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

(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
(3S,3aR,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770556
(3R,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1422906
(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
(3S,3aR,6aS)-3-(2-chloro-5-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423157
(3S,3aS,6aR)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100883843
(3R,3aS,6aS)-3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586740
(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
(3R,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360181
(3S,3aR,6aR)-2-(3-nitrophenyl)-3-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770298
[4-[(3S,3aR,6aS)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 98383127

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100875269) is (3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-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)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cc([N+](=O)[O-])ccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1.
What is the InChIKey of (3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PTRLPRDADMWKPV-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H20ClN3O6/c1-2-34-18-11-8-15(9-12-18)27-24(30)21-22(19-14-17(29(32)33)10-13-20(19)26)28(35-23(21)25(27)31)16-6-4-3-5-7-16/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 493.90 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(2-chloro-5-nitrophenyl)-5-(4-ethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100875269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).