2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol

C21H25NO3 — CID 54340483

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol
SMILESCCCCCOc1ccc2c(O)n(CCc3ccc(O)cc3)cc2c1
InChIInChI=1S/C21H25NO3/c1-2-3-4-13-25-19-9-10-20-17(14-19)15-22(21(20)24)12-11-16-5-7-18(23)8-6-16/h5-10,14-15,23-24H,2-4,11-13H2,1H3
InChIKeyTYOWWRRAHHNGKH-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.86
Rot. Bonds8

About 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol

2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol (PubChem CID 54340483) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol
PubChem CID54340483
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol
SMILESCCCCCOc1ccc2c(O)n(CCc3ccc(O)cc3)cc2c1
InChIInChI=1S/C21H25NO3/c1-2-3-4-13-25-19-9-10-20-17(14-19)15-22(21(20)24)12-11-16-5-7-18(23)8-6-16/h5-10,14-15,23-24H,2-4,11-13H2,1H3
InChIKeyTYOWWRRAHHNGKH-UHFFFAOYSA-N
XLogP4.86
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-Methoxyphenyl)methyl]indol-3-yl]methanol
CID 20109674
4-[4-(3,4-Dihydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]benzene-1,2-diol
CID 137648200
US9714221, Example 96
CID 130232827
US9714221, Example 101
CID 130232849
4-[2-[3-(2-Aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride
CID 46888602
2-[2-(4-Methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride
CID 52915130
4-[1-[(3,4-Dimethoxyphenyl)methyl]-4-(4-hydroxyphenyl)pyrrol-3-yl]phenol
CID 137631900
4-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]benzene-1,2-diol
CID 137632286
2-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137647596
4-[4-(4-Hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137649614
4-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137653346
4-[4-(4-Hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137655011

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol (CID 54340483) is 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol is CCCCCOc1ccc2c(O)n(CCc3ccc(O)cc3)cc2c1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol?
The InChIKey is TYOWWRRAHHNGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-3-4-13-25-19-9-10-20-17(14-19)15-22(21(20)24)12-11-16-5-7-18(23)8-6-16/h5-10,14-15,23-24H,2-4,11-13H2,1H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol?
2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol has a molecular weight of 339.44 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol is sourced from PubChem (CID 54340483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).