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

C27H26N2O5 — CID 5100096

IUPAC5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4ccc(OC)c5ccccc45)NC(C)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C27H26N2O5/c1-4-15-9-11-16(12-10-15)29-24(30)21-22(25(29)31)27(2,26(32)33)28-23(21)19-13-14-20(34-3)18-8-6-5-7-17(18)19/h5-14,21-23,28H,4H2,1-3H3,(H,32,33)
InChIKeyBIDFFVNHUGRJGM-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.70
Rot. Bonds5

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

5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5100096) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5100096
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1ccc(N2C(=O)C3C(c4ccc(OC)c5ccccc45)NC(C)(C(=O)O)C3C2=O)cc1
InChIInChI=1S/C27H26N2O5/c1-4-15-9-11-16(12-10-15)29-24(30)21-22(25(29)31)27(2,26(32)33)28-23(21)19-13-14-20(34-3)18-8-6-5-7-17(18)19/h5-14,21-23,28H,4H2,1-3H3,(H,32,33)
InChIKeyBIDFFVNHUGRJGM-UHFFFAOYSA-N
XLogP3.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3757000
1-(5-bromo-2-hydroxyphenyl)-5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5100090
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
5-(2,6-diethylphenyl)-3-methyl-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798223
5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4985563
5-(4-ethylphenyl)-3-methyl-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3812037
(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26341944
(1S,3S,3aR,6aR)-1-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 51471334
5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3695313
(1R,3S,3aR,6aS)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7291254
1-(3-bromo-4,5-dimethoxyphenyl)-5-(2,6-diethylphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3851284
(1R,3S,3aS,6aS)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 26518715

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5100096) is 5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1ccc(N2C(=O)C3C(c4ccc(OC)c5ccccc45)NC(C)(C(=O)O)C3C2=O)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is BIDFFVNHUGRJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-4-15-9-11-16(12-10-15)29-24(30)21-22(25(29)31)27(2,26(32)33)28-23(21)19-13-14-20(34-3)18-8-6-5-7-17(18)19/h5-14,21-23,28H,4H2,1-3H3,(H,32,33).
What are the key properties of 5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 458.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-1-(4-methoxynaphthalen-1-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5100096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).