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

C22H27NO4 — CID 54122979

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol
SMILESCCCCCOc1c(OC)ccc2c(O)n(CCc3ccc(O)cc3)cc12
InChIInChI=1S/C22H27NO4/c1-3-4-5-14-27-21-19-15-23(13-12-16-6-8-17(24)9-7-16)22(25)18(19)10-11-20(21)26-2/h6-11,15,24-25H,3-5,12-14H2,1-2H3
InChIKeyNPACICKWRRUNOO-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.87
Rot. Bonds9

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

2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol (PubChem CID 54122979) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol
PubChem CID54122979
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol
SMILESCCCCCOc1c(OC)ccc2c(O)n(CCc3ccc(O)cc3)cc12
InChIInChI=1S/C22H27NO4/c1-3-4-5-14-27-21-19-15-23(13-12-16-6-8-17(24)9-7-16)22(25)18(19)10-11-20(21)26-2/h6-11,15,24-25H,3-5,12-14H2,1-2H3
InChIKeyNPACICKWRRUNOO-UHFFFAOYSA-N
XLogP4.87
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.87
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

4-[9-Methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
CID 44817592
3-[2-[(17-Methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethyl]phenol bromide
CID 57399284
4-[4-(3,4-Dihydroxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]benzene-1,2-diol
CID 137635266
4-[4-(3,4-Dihydroxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrol-3-yl]benzene-1,2-diol
CID 137635456
4-[9-Methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
CID 44817591
4-[8,9-Dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
CID 44817657
7-Methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride
CID 52915134
4-(4-Hydroxybenzyl)-7-methoxyisoquinolin-8-ol
CID 135461648
4-[4-(3,4-Dihydroxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]benzene-1,2-diol
CID 137646991
4-[9-Methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
CID 44817656
7-Methoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium-8-ol chloride
CID 52915244
7-Methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-8-ol chloride
CID 52915248

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol (CID 54122979) is 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol is CCCCCOc1c(OC)ccc2c(O)n(CCc3ccc(O)cc3)cc12.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol?
The InChIKey is NPACICKWRRUNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-4-5-14-27-21-19-15-23(13-12-16-6-8-17(24)9-7-16)22(25)18(19)10-11-20(21)26-2/h6-11,15,24-25H,3-5,12-14H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol?
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol has a molecular weight of 369.46 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol is sourced from PubChem (CID 54122979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).