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

C26H26N2O6 — CID 5010931

IUPAC1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3cc4ccccc4o3)NC(Cc3ccc(O)cc3)(C(=O)O)C2C1=O
InChIInChI=1S/C26H26N2O6/c1-2-3-12-28-23(30)20-21(24(28)31)26(25(32)33,14-15-8-10-17(29)11-9-15)27-22(20)19-13-16-6-4-5-7-18(16)34-19/h4-11,13,20-22,27,29H,2-3,12,14H2,1H3,(H,32,33)
InChIKeyFHNRBUZYEOPRSQ-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.25
Rot. Bonds7

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

1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5010931) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5010931
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3cc4ccccc4o3)NC(Cc3ccc(O)cc3)(C(=O)O)C2C1=O
InChIInChI=1S/C26H26N2O6/c1-2-3-12-28-23(30)20-21(24(28)31)26(25(32)33,14-15-8-10-17(29)11-9-15)27-22(20)19-13-16-6-4-5-7-18(16)34-19/h4-11,13,20-22,27,29H,2-3,12,14H2,1H3,(H,32,33)
InChIKeyFHNRBUZYEOPRSQ-UHFFFAOYSA-N
XLogP3.25
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3767237
(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894061
3-benzyl-5-butyl-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3500544
(1S,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894065
3-benzyl-5-butyl-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3465879
1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3676331
1-(2-methylphenyl)-3-(naphthalen-2-ylmethyl)-5-oct-3-enyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3800386
5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3677618
5-butyl-1-(4-methoxynaphthalen-1-yl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3471573
5-butyl-3-(carboxymethyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3751548
ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401684
(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxy-4-methoxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894009

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5010931) is 1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3cc4ccccc4o3)NC(Cc3ccc(O)cc3)(C(=O)O)C2C1=O.
What is the InChIKey of 1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is FHNRBUZYEOPRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-2-3-12-28-23(30)20-21(24(28)31)26(25(32)33,14-15-8-10-17(29)11-9-15)27-22(20)19-13-16-6-4-5-7-18(16)34-19/h4-11,13,20-22,27,29H,2-3,12,14H2,1H3,(H,32,33).
What are the key properties of 1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5010931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).