1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C34H44N2O10 — CID 102337637

IUPAC1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCOCCOCCOCCN1C(=O)C2=C(c3ccc(CO)cc3)N(CCOCCOCCOC)C(=O)C2=C1c1ccc(CO)cc1
InChIInChI=1S/C34H44N2O10/c1-41-15-17-45-21-19-43-13-11-35-31(27-7-3-25(23-37)4-8-27)29-30(33(35)39)32(28-9-5-26(24-38)6-10-28)36(34(29)40)12-14-44-20-22-46-18-16-42-2/h3-10,37-38H,11-24H2,1-2H3
InChIKeyDNOGYAKNJQADTJ-UHFFFAOYSA-N
MW640.73 g/mol
LogP1.84
Rot. Bonds22

About 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102337637) has the molecular formula C34H44N2O10 and a molecular weight of 640.73 g/mol. Its IUPAC name is 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102337637
Molecular FormulaC34H44N2O10
Molecular Weight640.73 g/mol
Exact Mass640.30
IUPAC Name1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCOCCOCCOCCN1C(=O)C2=C(c3ccc(CO)cc3)N(CCOCCOCCOC)C(=O)C2=C1c1ccc(CO)cc1
InChIInChI=1S/C34H44N2O10/c1-41-15-17-45-21-19-43-13-11-35-31(27-7-3-25(23-37)4-8-27)29-30(33(35)39)32(28-9-5-26(24-38)6-10-28)36(34(29)40)12-14-44-20-22-46-18-16-42-2/h3-10,37-38H,11-24H2,1-2H3
InChIKeyDNOGYAKNJQADTJ-UHFFFAOYSA-N
XLogP1.84
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.73
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[2-(2-ethoxyethoxy)ethyl]-1,4-bis(4-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 11093076
6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102139603
[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrol-3-yl]methanol
CID 113427301
methane;1-[2-(2-methoxyethoxy)ethyl]pyrrole-2,5-dione
CID 158080299
2,5-diethyl-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dimethyl-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dimethyl-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;4-[4-[4-(hydroxymethyl)-N-[4-(hydroxymethyl)phenyl]anilino]phenyl]-1-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 163894173
1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102053269
[4-[[3-(2-methoxyethoxy)propylamino]methyl]phenyl]methanol
CID 107230997
isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride
CID 161458188
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
(1,3-dioxoisoindol-2-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176989880
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
1,4-bis[4-(dimethylamino)phenyl]-2,5-bis(hydroxymethyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59306542

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 102337637) is 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione is COCCOCCOCCN1C(=O)C2=C(c3ccc(CO)cc3)N(CCOCCOCCOC)C(=O)C2=C1c1ccc(CO)cc1.
What is the InChIKey of 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is DNOGYAKNJQADTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O10/c1-41-15-17-45-21-19-43-13-11-35-31(27-7-3-25(23-37)4-8-27)29-30(33(35)39)32(28-9-5-26(24-38)6-10-28)36(34(29)40)12-14-44-20-22-46-18-16-42-2/h3-10,37-38H,11-24H2,1-2H3.
What are the key properties of 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 640.73 g/mol, XLogP of 1.84, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(hydroxymethyl)phenyl]-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102337637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).