1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C33H36N2O4 — CID 3800386

IUPAC1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC=CCCN1C(=O)C2C(c3ccccc3C)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C1=O
InChIInChI=1S/C33H36N2O4/c1-3-4-5-6-7-12-19-35-30(36)27-28(31(35)37)33(32(38)39,34-29(27)26-16-11-8-13-22(26)2)21-23-17-18-24-14-9-10-15-25(24)20-23/h6-11,13-18,20,27-29,34H,3-5,12,19,21H2,1-2H3,(H,38,39)
InChIKeySOOLGRSWSFLPMF-UHFFFAOYSA-N
MW524.66 g/mol
LogP5.60
Rot. Bonds10

About 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3800386) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3800386
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC=CCCN1C(=O)C2C(c3ccccc3C)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C1=O
InChIInChI=1S/C33H36N2O4/c1-3-4-5-6-7-12-19-35-30(36)27-28(31(35)37)33(32(38)39,34-29(27)26-16-11-8-13-22(26)2)21-23-17-18-24-14-9-10-15-25(24)20-23/h6-11,13-18,20,27-29,34H,3-5,12,19,21H2,1-2H3,(H,38,39)
InChIKeySOOLGRSWSFLPMF-UHFFFAOYSA-N
XLogP5.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3800386) is 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCC=CCCN1C(=O)C2C(c3ccccc3C)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C1=O.
What is the InChIKey of 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is SOOLGRSWSFLPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-3-4-5-6-7-12-19-35-30(36)27-28(31(35)37)33(32(38)39,34-29(27)26-16-11-8-13-22(26)2)21-23-17-18-24-14-9-10-15-25(24)20-23/h6-11,13-18,20,27-29,34H,3-5,12,19,21H2,1-2H3,(H,38,39).
What are the key properties of 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 524.66 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3800386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).