5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C35H34N2O6 — CID 3682269

About 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3682269) has the molecular formula C35H34N2O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3682269
• Molecular Formula: C35H34N2O6
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.24
• IUPAC Name: 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1N1C(=O)C2C(c3ccc(OC)c4ccccc34)NC(Cc3ccc(O)cc3)(C(=O)O)C2C1=O
• InChI: InChI=1S/C35H34N2O6/c1-4-21-9-8-10-22(5-2)31(21)37-32(39)28-29(33(37)40)35(34(41)42,19-20-13-15-23(38)16-14-20)36-30(28)26-17-18-27(43-3)25-12-7-6-11-24(25)26/h6-18,28-30,36,38H,4-5,19H2,1-3H3,(H,41,42)
• InChIKey: XVVNRCPGDMQIBZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3682269) is 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3ccc(OC)c4ccccc34)NC(Cc3ccc(O)cc3)(C(=O)O)C2C1=O.

What is the InChIKey of 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is XVVNRCPGDMQIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O6/c1-4-21-9-8-10-22(5-2)31(21)37-32(39)28-29(33(37)40)35(34(41)42,19-20-13-15-23(38)16-14-20)36-30(28)26-17-18-27(43-3)25-12-7-6-11-24(25)26/h6-18,28-30,36,38H,4-5,19H2,1-3H3,(H,41,42).

What are the key properties of 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 578.67 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3682269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).