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

C19H14Cl2N2O5 — CID 92542127

IUPAC(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@H]3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)[C@H]23)c(OC)c1
InChIInChI=1S/C19H14Cl2N2O5/c1-26-10-4-5-11(14(8-10)27-2)16-15-17(28-22-16)19(25)23(18(15)24)13-7-9(20)3-6-12(13)21/h3-8,15,17H,1-2H3/t15-,17-/m1/s1
InChIKeyVKUQRBISRFOJKN-NVXWUHKLSA-N
MW421.24 g/mol
LogP3.30
Rot. Bonds4

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

(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 92542127) has the molecular formula C19H14Cl2N2O5 and a molecular weight of 421.24 g/mol. Its IUPAC name is (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID92542127
Molecular FormulaC19H14Cl2N2O5
Molecular Weight421.24 g/mol
Exact Mass420.03
IUPAC Name(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@H]3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)[C@H]23)c(OC)c1
InChIInChI=1S/C19H14Cl2N2O5/c1-26-10-4-5-11(14(8-10)27-2)16-15-17(28-22-16)19(25)23(18(15)24)13-7-9(20)3-6-12(13)21/h3-8,15,17H,1-2H3/t15-,17-/m1/s1
InChIKeyVKUQRBISRFOJKN-NVXWUHKLSA-N
XLogP3.30
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 53.30
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

5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3389776
(3aS,6aS)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198426
(3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198436
(3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40713519
(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
5-(2,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4891832
(3aS,6aS)-3,5-bis(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98517083
5-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4889604
(3aR,6aS)-5-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707686
(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660506
(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1422317
(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 (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 92542127) is (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-5-(2,5-dichlorophenyl)-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(c4cc(Cl)ccc4Cl)C(=O)[C@H]23)c(OC)c1.
What is the InChIKey of (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VKUQRBISRFOJKN-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H14Cl2N2O5/c1-26-10-4-5-11(14(8-10)27-2)16-15-17(28-22-16)19(25)23(18(15)24)13-7-9(20)3-6-12(13)21/h3-8,15,17H,1-2H3/t15-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 421.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 92542127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).