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

C30H29N3O7 — CID 3673204

IUPAC5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3ccccc3O)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O
InChIInChI=1S/C30H29N3O7/c1-3-18-8-7-9-19(4-2)26(18)32-27(35)23-24(28(32)36)30(29(37)38,16-17-12-14-20(15-13-17)33(39)40)31-25(23)21-10-5-6-11-22(21)34/h5-15,23-25,31,34H,3-4,16H2,1-2H3,(H,37,38)
InChIKeyBDEBXGKDPTWAIP-UHFFFAOYSA-N
MW543.58 g/mol
LogP3.94
Rot. Bonds8

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

5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3673204) has the molecular formula C30H29N3O7 and a molecular weight of 543.58 g/mol. Its IUPAC name is 5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3673204
Molecular FormulaC30H29N3O7
Molecular Weight543.58 g/mol
Exact Mass543.20
IUPAC Name5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCc1cccc(CC)c1N1C(=O)C2C(c3ccccc3O)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O
InChIInChI=1S/C30H29N3O7/c1-3-18-8-7-9-19(4-2)26(18)32-27(35)23-24(28(32)36)30(29(37)38,16-17-12-14-20(15-13-17)33(39)40)31-25(23)21-10-5-6-11-22(21)34/h5-15,23-25,31,34H,3-4,16H2,1-2H3,(H,37,38)
InChIKeyBDEBXGKDPTWAIP-UHFFFAOYSA-N
XLogP3.94
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3673204) is 5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-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)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCc1cccc(CC)c1N1C(=O)C2C(c3ccccc3O)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O.
What is the InChIKey of 5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is BDEBXGKDPTWAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O7/c1-3-18-8-7-9-19(4-2)26(18)32-27(35)23-24(28(32)36)30(29(37)38,16-17-12-14-20(15-13-17)33(39)40)31-25(23)21-10-5-6-11-22(21)34/h5-15,23-25,31,34H,3-4,16H2,1-2H3,(H,37,38).
What are the key properties of 5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 543.58 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diethylphenyl)-1-(2-hydroxyphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3673204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).