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

C19H15BrN2O5 — CID 98198436

IUPAC(3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]23)c(OC)c1
InChIInChI=1S/C19H15BrN2O5/c1-25-12-6-7-13(14(9-12)26-2)16-15-17(27-21-16)19(24)22(18(15)23)11-5-3-4-10(20)8-11/h3-9,15,17H,1-2H3/t15-,17+/m0/s1
InChIKeyYGSIKGVIXXFPIC-DOTOQJQBSA-N
MW431.24 g/mol
LogP2.76
Rot. Bonds4

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

(3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98198436) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is (3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98198436
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name(3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]23)c(OC)c1
InChIInChI=1S/C19H15BrN2O5/c1-25-12-6-7-13(14(9-12)26-2)16-15-17(27-21-16)19(24)22(18(15)23)11-5-3-4-10(20)8-11/h3-9,15,17H,1-2H3/t15-,17+/m0/s1
InChIKeyYGSIKGVIXXFPIC-DOTOQJQBSA-N
XLogP2.76
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198426
5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3389776
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92542127
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660506
(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5-(2-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7732556
(3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98170160
3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4895033
(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40611429
(3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660376
(3aR,6aS)-3-(4-bromophenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7403490
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 666976
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98198436) is (3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2=NO[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]23)c(OC)c1.
What is the InChIKey of (3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is YGSIKGVIXXFPIC-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c1-25-12-6-7-13(14(9-12)26-2)16-15-17(27-21-16)19(24)22(18(15)23)11-5-3-4-10(20)8-11/h3-9,15,17H,1-2H3/t15-,17+/m0/s1.
What are the key properties of (3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 431.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98198436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).