(3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C23H22N2O4 — CID 146043871

IUPAC(3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCCOc1ccc2oc(-c3ccccc3)c(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)c2c1
InChIInChI=1S/C23H22N2O4/c1-2-28-16-8-9-19-17(11-16)21(22(29-19)14-6-4-3-5-7-14)23(27)25-12-15-10-20(26)24-18(15)13-25/h3-9,11,15,18H,2,10,12-13H2,1H3,(H,24,26)/t15-,18+/m0/s1
InChIKeyKDBQWTSGCOQPJB-MAUKXSAKSA-N
MW390.44 g/mol
LogP3.46
Rot. Bonds4

About (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 146043871) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID146043871
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCCOc1ccc2oc(-c3ccccc3)c(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)c2c1
InChIInChI=1S/C23H22N2O4/c1-2-28-16-8-9-19-17(11-16)21(22(29-19)14-6-4-3-5-7-14)23(27)25-12-15-10-20(26)24-18(15)13-25/h3-9,11,15,18H,2,10,12-13H2,1H3,(H,24,26)/t15-,18+/m0/s1
InChIKeyKDBQWTSGCOQPJB-MAUKXSAKSA-N
XLogP3.46
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 146043871) is (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)c2c1.
What is the InChIKey of (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is KDBQWTSGCOQPJB-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-2-28-16-8-9-19-17(11-16)21(22(29-19)14-6-4-3-5-7-14)23(27)25-12-15-10-20(26)24-18(15)13-25/h3-9,11,15,18H,2,10,12-13H2,1H3,(H,24,26)/t15-,18+/m0/s1.
What are the key properties of (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 390.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(5-ethoxy-2-phenyl-1-benzofuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 146043871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).