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

C25H24N2O7 — CID 3870739

IUPAC5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC=CCN1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C25H24N2O7/c1-2-3-13-27-22(30)19-20(23(27)31)25(24(32)33,14-18(28)29)26-21(19)15-9-11-17(12-10-15)34-16-7-5-4-6-8-16/h2-12,19-21,26H,13-14H2,1H3,(H,28,29)(H,32,33)
InChIKeyZAGFSJDVMBTXBO-UHFFFAOYSA-N
MW464.47 g/mol
LogP2.60
Rot. Bonds8

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

5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3870739) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is 5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3870739
Molecular FormulaC25H24N2O7
Molecular Weight464.47 g/mol
Exact Mass464.16
IUPAC Name5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC=CCN1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)NC(CC(=O)O)(C(=O)O)C2C1=O
InChIInChI=1S/C25H24N2O7/c1-2-3-13-27-22(30)19-20(23(27)31)25(24(32)33,14-18(28)29)26-21(19)15-9-11-17(12-10-15)34-16-7-5-4-6-8-16/h2-12,19-21,26H,13-14H2,1H3,(H,28,29)(H,32,33)
InChIKeyZAGFSJDVMBTXBO-UHFFFAOYSA-N
XLogP2.60
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-(carboxymethyl)-5-[(9,10-dioxoanthracen-2-yl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3734881
5-but-2-enyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3388088
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3522785
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871259
3-(carboxymethyl)-5-oct-3-enyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871242
5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3736004
5-(2-hydroxyethyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3706732
5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871992
3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871244
5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871654
5-butyl-3-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3748900

Frequently Asked Questions

What is the IUPAC name of 5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3870739) is 5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC=CCN1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)NC(CC(=O)O)(C(=O)O)C2C1=O.
What is the InChIKey of 5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is ZAGFSJDVMBTXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7/c1-2-3-13-27-22(30)19-20(23(27)31)25(24(32)33,14-18(28)29)26-21(19)15-9-11-17(12-10-15)34-16-7-5-4-6-8-16/h2-12,19-21,26H,13-14H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-enyl-3-(carboxymethyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3870739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).