3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H20N2O7 — CID 3870763

IUPAC3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC#CCN1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C24H20N2O7/c1-2-12-26-21(29)18-19(22(26)30)24(23(31)32,13-17(27)28)25-20(18)14-8-10-16(11-9-14)33-15-6-4-3-5-7-15/h1,3-11,18-20,25H,12-13H2,(H,27,28)(H,31,32)
InChIKeyCGMHQIKTWFEKDO-UHFFFAOYSA-N
MW448.43 g/mol
LogP1.66
Rot. Bonds7

About 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3870763) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3870763
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC#CCN1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C24H20N2O7/c1-2-12-26-21(29)18-19(22(26)30)24(23(31)32,13-17(27)28)25-20(18)14-8-10-16(11-9-14)33-15-6-4-3-5-7-15/h1,3-11,18-20,25H,12-13H2,(H,27,28)(H,31,32)
InChIKeyCGMHQIKTWFEKDO-UHFFFAOYSA-N
XLogP1.66
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-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 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3870763) is 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C#CCN1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)NC(CC(=O)O)(C(=O)O)C2C1=O.
What is the InChIKey of 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is CGMHQIKTWFEKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O7/c1-2-12-26-21(29)18-19(22(26)30)24(23(31)32,13-17(27)28)25-20(18)14-8-10-16(11-9-14)33-15-6-4-3-5-7-15/h1,3-11,18-20,25H,12-13H2,(H,27,28)(H,31,32).
What are the key properties of 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3870763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).