1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H21N3O5 — CID 3784716

IUPAC1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1N1C(=O)C2C(c3ccc(C#N)cc3)NC(C(=O)O)(C(C)O)C2C1=O
InChIInChI=1S/C23H21N3O5/c1-12-5-3-4-6-16(12)26-20(28)17-18(21(26)29)23(13(2)27,22(30)31)25-19(17)15-9-7-14(11-24)8-10-15/h3-10,13,17-19,25,27H,1-2H3,(H,30,31)
InChIKeyNFZFLSNRRBHNCS-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.52
Rot. Bonds4

About 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3784716) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3784716
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ccccc1N1C(=O)C2C(c3ccc(C#N)cc3)NC(C(=O)O)(C(C)O)C2C1=O
InChIInChI=1S/C23H21N3O5/c1-12-5-3-4-6-16(12)26-20(28)17-18(21(26)29)23(13(2)27,22(30)31)25-19(17)15-9-7-14(11-24)8-10-15/h3-10,13,17-19,25,27H,1-2H3,(H,30,31)
InChIKeyNFZFLSNRRBHNCS-UHFFFAOYSA-N
XLogP1.52
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3784716) is 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1N1C(=O)C2C(c3ccc(C#N)cc3)NC(C(=O)O)(C(C)O)C2C1=O.
What is the InChIKey of 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is NFZFLSNRRBHNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-12-5-3-4-6-16(12)26-20(28)17-18(21(26)29)23(13(2)27,22(30)31)25-19(17)15-9-7-14(11-24)8-10-15/h3-10,13,17-19,25,27H,1-2H3,(H,30,31).
What are the key properties of 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(1-hydroxyethyl)-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3784716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).