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

C28H25N3O8 — CID 3706732

IUPAC5-(2-hydroxyethyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Oc4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCO
InChIInChI=1S/C28H25N3O8/c32-15-14-30-25(33)22-23(26(30)34)28(27(35)36,16-17-6-10-19(11-7-17)31(37)38)29-24(22)18-8-12-21(13-9-18)39-20-4-2-1-3-5-20/h1-13,22-24,29,32H,14-16H2,(H,35,36)
InChIKeyVIQUSZJWHWMAMI-UHFFFAOYSA-N
MW531.52 g/mol
LogP2.69
Rot. Bonds9

About 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

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 (PubChem CID 3706732) has the molecular formula C28H25N3O8 and a molecular weight of 531.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3706732
Molecular FormulaC28H25N3O8
Molecular Weight531.52 g/mol
Exact Mass531.16
IUPAC Name5-(2-hydroxyethyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Oc4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCO
InChIInChI=1S/C28H25N3O8/c32-15-14-30-25(33)22-23(26(30)34)28(27(35)36,16-17-6-10-19(11-7-17)31(37)38)29-24(22)18-8-12-21(13-9-18)39-20-4-2-1-3-5-20/h1-13,22-24,29,32H,14-16H2,(H,35,36)
InChIKeyVIQUSZJWHWMAMI-UHFFFAOYSA-N
XLogP2.69
TPSA159.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2C(c3ccc(Oc4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCO.
What is the InChIKey of 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?
The InChIKey is VIQUSZJWHWMAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O8/c32-15-14-30-25(33)22-23(26(30)34)28(27(35)36,16-17-6-10-19(11-7-17)31(37)38)29-24(22)18-8-12-21(13-9-18)39-20-4-2-1-3-5-20/h1-13,22-24,29,32H,14-16H2,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 531.52 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3706732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).