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

C23H29NO3 — CID 54212561

IUPAC5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol
SMILESCCCCCOc1c(OC)ccc2c(O)n(CCc3ccc(C)cc3)cc12
InChIInChI=1S/C23H29NO3/c1-4-5-6-15-27-22-20-16-24(14-13-18-9-7-17(2)8-10-18)23(25)19(20)11-12-21(22)26-3/h7-12,16,25H,4-6,13-15H2,1-3H3
InChIKeyPWXXFROEAZWDQF-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.48
Rot. Bonds9

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

5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol (PubChem CID 54212561) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol.

Molecular Properties

Compound Name5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol
PubChem CID54212561
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol
SMILESCCCCCOc1c(OC)ccc2c(O)n(CCc3ccc(C)cc3)cc12
InChIInChI=1S/C23H29NO3/c1-4-5-6-15-27-22-20-16-24(14-13-18-9-7-17(2)8-10-18)23(25)19(20)11-12-21(22)26-3/h7-12,16,25H,4-6,13-15H2,1-3H3
InChIKeyPWXXFROEAZWDQF-UHFFFAOYSA-N
XLogP5.48
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-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
4-[1-[(3,4-Dimethoxyphenyl)methyl]-4-(4-hydroxyphenyl)pyrrol-3-yl]phenol
CID 137631900
4-[4-(4-Hydroxyphenyl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137638147
4-[[3,4-Bis(3,4,5-trimethoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137644160
4-[[3,4-Bis(3,4-dimethoxyphenyl)pyrrol-1-yl]methyl]benzene-1,2-diol
CID 137654613
4-[[3,4-Bis(3,4-dimethoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137656962
4-(3-Hydroxy-4-methoxybenzyl)-7-methoxyisoquinolin-8-ol
CID 135482742
1,3-Benzodioxol-5-yl-(2-methylisoquinolin-2-ium-4-yl)methanol iodide
CID 371209

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol?
The IUPAC name of 5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol (CID 54212561) is 5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol.
What is the SMILES notation for 5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol?
The canonical SMILES for 5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol is CCCCCOc1c(OC)ccc2c(O)n(CCc3ccc(C)cc3)cc12.
What is the InChIKey of 5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol?
The InChIKey is PWXXFROEAZWDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-4-5-6-15-27-22-20-16-24(14-13-18-9-7-17(2)8-10-18)23(25)19(20)11-12-21(22)26-3/h7-12,16,25H,4-6,13-15H2,1-3H3.
What are the key properties of 5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol?
5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol has a molecular weight of 367.49 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol is sourced from PubChem (CID 54212561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).