(1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C20H16Cl2N2O5 — CID 98397720

About (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 98397720) has the molecular formula C20H16Cl2N2O5 and a molecular weight of 435.26 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 98397720
• Molecular Formula: C20H16Cl2N2O5
• Molecular Weight: 435.26 g/mol
• Exact Mass: 434.04
• IUPAC Name: (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: C[C@]1(C(=O)O)N[C@H](c2cc(Cl)ccc2O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C20H16Cl2N2O5/c1-20(19(28)29)15-14(16(23-20)12-8-10(22)4-7-13(12)25)17(26)24(18(15)27)11-5-2-9(21)3-6-11/h2-8,14-16,23,25H,1H3,(H,28,29)/t14-,15-,16+,20-/m0/s1
• InChIKey: NOXFJLUTTKVRKS-MFCZKXCZSA-N
• XLogP: 2.99
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.26
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 98397720) is (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C[C@]1(C(=O)O)N[C@H](c2cc(Cl)ccc2O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21.

What is the InChIKey of (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is NOXFJLUTTKVRKS-MFCZKXCZSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5/c1-20(19(28)29)15-14(16(23-20)12-8-10(22)4-7-13(12)25)17(26)24(18(15)27)11-5-2-9(21)3-6-11/h2-8,14-16,23,25H,1H3,(H,28,29)/t14-,15-,16+,20-/m0/s1.

What are the key properties of (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

(1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 435.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 98397720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).