2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione

C26H23N3O3 — CID 58012902

IUPAC2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1
InChIInChI=1S/C26H23N3O3/c30-25-20-6-1-2-7-21(20)26(31)29(25)16-5-17-32-19-12-10-18(11-13-19)24(22-8-3-14-27-22)23-9-4-15-28-23/h1-4,6-15,24,27-28H,5,16-17H2
InChIKeyYBRYBOCZKAZWSW-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.59
Rot. Bonds8

About 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 58012902) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione
PubChem CID58012902
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1
InChIInChI=1S/C26H23N3O3/c30-25-20-6-1-2-7-21(20)26(31)29(25)16-5-17-32-19-12-10-18(11-13-19)24(22-8-3-14-27-22)23-9-4-15-28-23/h1-4,6-15,24,27-28H,5,16-17H2
InChIKeyYBRYBOCZKAZWSW-UHFFFAOYSA-N
XLogP4.59
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 132500856
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 118759856
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione (CID 58012902) is 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1.
What is the InChIKey of 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is YBRYBOCZKAZWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-25-20-6-1-2-7-21(20)26(31)29(25)16-5-17-32-19-12-10-18(11-13-19)24(22-8-3-14-27-22)23-9-4-15-28-23/h1-4,6-15,24,27-28H,5,16-17H2.
What are the key properties of 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 425.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 58012902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).