(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H14ClFN2O5 — CID 11913395

IUPAC(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]23)c1OC
InChIInChI=1S/C19H14ClFN2O5/c1-26-13-5-3-4-10(16(13)27-2)15-14-17(28-22-15)19(25)23(18(14)24)9-6-7-12(21)11(20)8-9/h3-8,14,17H,1-2H3/t14-,17+/m1/s1
InChIKeyKJADWYHUASFAQV-PBHICJAKSA-N
MW404.78 g/mol
LogP2.79
Rot. Bonds4

About (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11913395) has the molecular formula C19H14ClFN2O5 and a molecular weight of 404.78 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID11913395
Molecular FormulaC19H14ClFN2O5
Molecular Weight404.78 g/mol
Exact Mass404.06
IUPAC Name(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]23)c1OC
InChIInChI=1S/C19H14ClFN2O5/c1-26-13-5-3-4-10(16(13)27-2)15-14-17(28-22-15)19(25)23(18(14)24)9-6-7-12(21)11(20)8-9/h3-8,14,17H,1-2H3/t14-,17+/m1/s1
InChIKeyKJADWYHUASFAQV-PBHICJAKSA-N
XLogP2.79
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11913395) is (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]23)c1OC.
What is the InChIKey of (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is KJADWYHUASFAQV-PBHICJAKSA-N. The full InChI is InChI=1S/C19H14ClFN2O5/c1-26-13-5-3-4-10(16(13)27-2)15-14-17(28-22-15)19(25)23(18(14)24)9-6-7-12(21)11(20)8-9/h3-8,14,17H,1-2H3/t14-,17+/m1/s1.
What are the key properties of (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 404.78 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11913395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).