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

C24H26N2O7 — CID 4603573

IUPAC1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCC1(C(=O)O)NC(c2ccc(OC)cc2O)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21
InChIInChI=1S/C24H26N2O7/c1-4-11-24(23(30)31)19-18(20(25-24)16-10-9-15(33-3)12-17(16)27)21(28)26(22(19)29)13-5-7-14(32-2)8-6-13/h5-10,12,18-20,25,27H,4,11H2,1-3H3,(H,30,31)
InChIKeyRLSPUGROUIKIDX-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.48
Rot. Bonds7

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

1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4603573) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID4603573
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCC1(C(=O)O)NC(c2ccc(OC)cc2O)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21
InChIInChI=1S/C24H26N2O7/c1-4-11-24(23(30)31)19-18(20(25-24)16-10-9-15(33-3)12-17(16)27)21(28)26(22(19)29)13-5-7-14(32-2)8-6-13/h5-10,12,18-20,25,27H,4,11H2,1-3H3,(H,30,31)
InChIKeyRLSPUGROUIKIDX-UHFFFAOYSA-N
XLogP2.48
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4603573) is 1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCC1(C(=O)O)NC(c2ccc(OC)cc2O)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21.
What is the InChIKey of 1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is RLSPUGROUIKIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-4-11-24(23(30)31)19-18(20(25-24)16-10-9-15(33-3)12-17(16)27)21(28)26(22(19)29)13-5-7-14(32-2)8-6-13/h5-10,12,18-20,25,27H,4,11H2,1-3H3,(H,30,31).
What are the key properties of 1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4603573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).