1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol

C28H37NO4 — CID 91601162

IUPAC1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCCCn3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C28H37NO4/c1-2-3-4-8-21-32-25-14-10-23(11-15-25)24-12-16-26(17-13-24)33-22-9-6-5-7-20-29-27(30)18-19-28(29)31/h10-19,30-31H,2-9,20-22H2,1H3
InChIKeySPCCGWLEPQIQBH-UHFFFAOYSA-N
MW451.61 g/mol
LogP7.16
Rot. Bonds15

About 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol

1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol (PubChem CID 91601162) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol
PubChem CID91601162
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCCCn3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C28H37NO4/c1-2-3-4-8-21-32-25-14-10-23(11-15-25)24-12-16-26(17-13-24)33-22-9-6-5-7-20-29-27(30)18-19-28(29)31/h10-19,30-31H,2-9,20-22H2,1H3
InChIKeySPCCGWLEPQIQBH-UHFFFAOYSA-N
XLogP7.16
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Diethylamino-ethyl)-2,4-bis-(4-ethoxy-phenyl)-6-methyl-pyridinium
CID 16682556
US9714221, Example 71
CID 130233192
US9714221, Example 82
CID 130233359
2,4-Bis(4-ethoxyphenyl)-1-(2-hydroxyethyl)-6-methylpyridinium
CID 1107544
2,4-Bis(4-ethoxyphenyl)-1-(2-hydroxyethyl)-6-methylpyridin-1-ium perchlorate
CID 16189546
1-Methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium
CID 71606880
US9714221, Example 104
CID 130232374
4-[3-Methyl-1-(4-phenoxybutyl)indol-2-yl]phenol
CID 156009896
2-(4-Hydroxyphenyl)-3-methyl-1-(4-phenoxybutyl)indol-5-ol
CID 156017447
3-[(4-Methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyridine
CID 16124746
1-[(4-Butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 44581564
2-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137647596

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol?
The IUPAC name of 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol (CID 91601162) is 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol is CCCCCCOc1ccc(-c2ccc(OCCCCCCn3c(O)ccc3O)cc2)cc1.
What is the InChIKey of 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol?
The InChIKey is SPCCGWLEPQIQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-2-3-4-8-21-32-25-14-10-23(11-15-25)24-12-16-26(17-13-24)33-22-9-6-5-7-20-29-27(30)18-19-28(29)31/h10-19,30-31H,2-9,20-22H2,1H3.
What are the key properties of 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol?
1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol has a molecular weight of 451.61 g/mol, XLogP of 7.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-hexoxyphenyl)phenoxy]hexyl]pyrrole-2,5-diol is sourced from PubChem (CID 91601162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).