3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one

C26H28N2O4 — CID 137045527

IUPAC3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCCCCCCCCOc1ccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccc(O)cc2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-3-4-5-6-7-16-32-20-14-10-18(11-15-20)24-22-21(25(30)28-24)23(27-26(22)31)17-8-12-19(29)13-9-17/h8-15,28-30H,2-7,16H2,1H3
InChIKeyYRDLPAXJTJXONW-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.82
Rot. Bonds10

About 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one

3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one (PubChem CID 137045527) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one.

Molecular Properties

Compound Name3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one
PubChem CID137045527
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCCCCCCCCOc1ccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccc(O)cc2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-3-4-5-6-7-16-32-20-14-10-18(11-15-20)24-22-21(25(30)28-24)23(27-26(22)31)17-8-12-19(29)13-9-17/h8-15,28-30H,2-7,16H2,1H3
InChIKeyYRDLPAXJTJXONW-UHFFFAOYSA-N
XLogP5.82
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one?
The IUPAC name of 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one (CID 137045527) is 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one.
What is the SMILES notation for 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one?
The canonical SMILES for 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one is CCCCCCCCOc1ccc(-c2[nH]c(O)c3c2C(=O)N=C3c2ccc(O)cc2)cc1.
What is the InChIKey of 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one?
The InChIKey is YRDLPAXJTJXONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-2-3-4-5-6-7-16-32-20-14-10-18(11-15-20)24-22-21(25(30)28-24)23(27-26(22)31)17-8-12-19(29)13-9-17/h8-15,28-30H,2-7,16H2,1H3.
What are the key properties of 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one?
3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one has a molecular weight of 432.52 g/mol, XLogP of 5.82, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-hydroxyphenyl)-1-(4-octoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one is sourced from PubChem (CID 137045527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).