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

C19H14ClFN2O5 — CID 2038855

IUPAC(6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=C3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]3ON2)cc1OC
InChIInChI=1S/C19H14ClFN2O5/c1-26-13-6-3-9(7-14(13)27-2)16-15-17(28-22-16)19(25)23(18(15)24)10-4-5-12(21)11(20)8-10/h3-8,17,22H,1-2H3/t17-/m0/s1
InChIKeyWFLFYTHCXRFPJK-KRWDZBQOSA-N
MW404.78 g/mol
LogP2.68
Rot. Bonds4

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

(6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2038855) has the molecular formula C19H14ClFN2O5 and a molecular weight of 404.78 g/mol. Its IUPAC name is (6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2038855
Molecular FormulaC19H14ClFN2O5
Molecular Weight404.78 g/mol
Exact Mass404.06
IUPAC Name(6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=C3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]3ON2)cc1OC
InChIInChI=1S/C19H14ClFN2O5/c1-26-13-6-3-9(7-14(13)27-2)16-15-17(28-22-16)19(25)23(18(15)24)10-4-5-12(21)11(20)8-10/h3-8,17,22H,1-2H3/t17-/m0/s1
InChIKeyWFLFYTHCXRFPJK-KRWDZBQOSA-N
XLogP2.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 (6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2038855) is (6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2=C3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]3ON2)cc1OC.
What is the InChIKey of (6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is WFLFYTHCXRFPJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H14ClFN2O5/c1-26-13-6-3-9(7-14(13)27-2)16-15-17(28-22-16)19(25)23(18(15)24)10-4-5-12(21)11(20)8-10/h3-8,17,22H,1-2H3/t17-/m0/s1.
What are the key properties of (6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 404.78 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-(3-chloro-4-fluorophenyl)-3-(3,4-dimethoxyphenyl)-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2038855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).