5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H30N2O6 — CID 4276496

IUPAC5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccc(OC)cc3O)NC(CC(C)C)(C(=O)O)C2C1=O
InChIInChI=1S/C22H30N2O6/c1-5-6-9-24-19(26)16-17(20(24)27)22(21(28)29,11-12(2)3)23-18(16)14-8-7-13(30-4)10-15(14)25/h7-8,10,12,16-18,23,25H,5-6,9,11H2,1-4H3,(H,28,29)
InChIKeyAPXRCPCJZBJNDW-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.32
Rot. Bonds8

About 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4276496) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID4276496
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccc(OC)cc3O)NC(CC(C)C)(C(=O)O)C2C1=O
InChIInChI=1S/C22H30N2O6/c1-5-6-9-24-19(26)16-17(20(24)27)22(21(28)29,11-12(2)3)23-18(16)14-8-7-13(30-4)10-15(14)25/h7-8,10,12,16-18,23,25H,5-6,9,11H2,1-4H3,(H,28,29)
InChIKeyAPXRCPCJZBJNDW-UHFFFAOYSA-N
XLogP2.32
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4276496) is 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3ccc(OC)cc3O)NC(CC(C)C)(C(=O)O)C2C1=O.
What is the InChIKey of 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is APXRCPCJZBJNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-5-6-9-24-19(26)16-17(20(24)27)22(21(28)29,11-12(2)3)23-18(16)14-8-7-13(30-4)10-15(14)25/h7-8,10,12,16-18,23,25H,5-6,9,11H2,1-4H3,(H,28,29).
What are the key properties of 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4276496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).