4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H24N2O5 — CID 3869886

IUPAC4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1NC(=O)C2C1C(c1ccc(-c3ccccc3)cc1)NC2(COCc1ccccc1)C(=O)O
InChIInChI=1S/C27H24N2O5/c30-24-21-22(25(31)28-24)27(26(32)33,16-34-15-17-7-3-1-4-8-17)29-23(21)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1-14,21-23,29H,15-16H2,(H,32,33)(H,28,30,31)
InChIKeyLHHAYGRSFJUHHN-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.93
Rot. Bonds7

About 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3869886) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3869886
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1NC(=O)C2C1C(c1ccc(-c3ccccc3)cc1)NC2(COCc1ccccc1)C(=O)O
InChIInChI=1S/C27H24N2O5/c30-24-21-22(25(31)28-24)27(26(32)33,16-34-15-17-7-3-1-4-8-17)29-23(21)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1-14,21-23,29H,15-16H2,(H,32,33)(H,28,30,31)
InChIKeyLHHAYGRSFJUHHN-UHFFFAOYSA-N
XLogP2.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3869886) is 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1NC(=O)C2C1C(c1ccc(-c3ccccc3)cc1)NC2(COCc1ccccc1)C(=O)O.
What is the InChIKey of 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LHHAYGRSFJUHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c30-24-21-22(25(31)28-24)27(26(32)33,16-34-15-17-7-3-1-4-8-17)29-23(21)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1-14,21-23,29H,15-16H2,(H,32,33)(H,28,30,31).
What are the key properties of 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3869886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).