5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C30H28N2O5 — CID 3744558

IUPAC5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(O)C1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C30H28N2O5/c1-19(33)30(29(36)37)25-24(27(34)32(28(25)35)18-22-10-6-3-7-11-22)26(31-30)23-16-14-21(15-17-23)13-12-20-8-4-2-5-9-20/h2-17,19,24-26,31,33H,18H2,1H3,(H,36,37)
InChIKeyODOLWUUNVMICCA-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.51
Rot. Bonds7

About 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3744558) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3744558
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(O)C1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(Cc3ccccc3)C(=O)C21
InChIInChI=1S/C30H28N2O5/c1-19(33)30(29(36)37)25-24(27(34)32(28(25)35)18-22-10-6-3-7-11-22)26(31-30)23-16-14-21(15-17-23)13-12-20-8-4-2-5-9-20/h2-17,19,24-26,31,33H,18H2,1H3,(H,36,37)
InChIKeyODOLWUUNVMICCA-UHFFFAOYSA-N
XLogP3.51
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-4,6-dioxo-3-phenyl-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3271081
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3522785
5-benzyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3861604
5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5019796
5-benzyl-1-naphthalen-2-yl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871998
5-benzyl-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3789157
5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3374082
5-[(4-methoxycarbonylphenyl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3862411
5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3763682
5-butyl-3-methyl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3301371
5-butyl-1-(4-cyanophenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3760394
5-benzyl-3-butan-2-yl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3353905

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3744558) is 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(O)C1(C(=O)O)NC(c2ccc(C=Cc3ccccc3)cc2)C2C(=O)N(Cc3ccccc3)C(=O)C21.
What is the InChIKey of 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is ODOLWUUNVMICCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-19(33)30(29(36)37)25-24(27(34)32(28(25)35)18-22-10-6-3-7-11-22)26(31-30)23-16-14-21(15-17-23)13-12-20-8-4-2-5-9-20/h2-17,19,24-26,31,33H,18H2,1H3,(H,36,37).
What are the key properties of 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3744558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).