4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C28H24N2O4 — CID 3727542

IUPAC4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1NC(c2ccc(-c3ccccc3)cc2)C2C(=O)N(CC=Cc3ccccc3)C(=O)C12
InChIInChI=1S/C28H24N2O4/c31-26-22-23(27(32)30(26)17-7-10-18-8-3-1-4-9-18)25(28(33)34)29-24(22)21-15-13-20(14-16-21)19-11-5-2-6-12-19/h1-16,22-25,29H,17H2,(H,33,34)
InChIKeyPRUGUXCYYVTVON-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.77
Rot. Bonds6

About 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3727542) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3727542
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1NC(c2ccc(-c3ccccc3)cc2)C2C(=O)N(CC=Cc3ccccc3)C(=O)C12
InChIInChI=1S/C28H24N2O4/c31-26-22-23(27(32)30(26)17-7-10-18-8-3-1-4-9-18)25(28(33)34)29-24(22)21-15-13-20(14-16-21)19-11-5-2-6-12-19/h1-16,22-25,29H,17H2,(H,33,34)
InChIKeyPRUGUXCYYVTVON-UHFFFAOYSA-N
XLogP3.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3727542) is 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)C1NC(c2ccc(-c3ccccc3)cc2)C2C(=O)N(CC=Cc3ccccc3)C(=O)C12.
What is the InChIKey of 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is PRUGUXCYYVTVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-26-22-23(27(32)30(26)17-7-10-18-8-3-1-4-9-18)25(28(33)34)29-24(22)21-15-13-20(14-16-21)19-11-5-2-6-12-19/h1-16,22-25,29H,17H2,(H,33,34).
What are the key properties of 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-1-(4-phenylphenyl)-5-(3-phenylprop-2-enyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3727542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).