[1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol

C60H103NO4 — CID 157021234

IUPAC[1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1cc(COn2ccc3cc(CO)ccc32)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C60H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-63-58-50-56(54-65-61-46-45-57-49-55(53-62)43-44-60(57)61)51-59(52-58)64-48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-46,49-52,62H,3-42,47-48,53-54H2,1-2H3
InChIKeyVJWLAEGAJFNAJS-UHFFFAOYSA-N
MW902.49 g/mol
LogP19.16
Rot. Bonds48

About [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol

[1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol (PubChem CID 157021234) has the molecular formula C60H103NO4 and a molecular weight of 902.49 g/mol. Its IUPAC name is [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol.

Molecular Properties

Compound Name[1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol
PubChem CID157021234
Molecular FormulaC60H103NO4
Molecular Weight902.49 g/mol
Exact Mass901.79
IUPAC Name[1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1cc(COn2ccc3cc(CO)ccc32)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C60H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-63-58-50-56(54-65-61-46-45-57-49-55(53-62)43-44-60(57)61)51-59(52-58)64-48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-46,49-52,62H,3-42,47-48,53-54H2,1-2H3
InChIKeyVJWLAEGAJFNAJS-UHFFFAOYSA-N
XLogP19.16
TPSA52.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.49
LogP ≤ 519.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 121005447
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(3-docosoxy-5-methoxyphenyl)methanol
CID 155440608
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
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CID 69306580
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
1-butyl-3,5-diheptoxybenzene
CID 91325989

Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol?
The IUPAC name of [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol (CID 157021234) is [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol.
What is the SMILES notation for [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol?
The canonical SMILES for [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol is CCCCCCCCCCCCCCCCCCCCCCOc1cc(COn2ccc3cc(CO)ccc32)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol?
The InChIKey is VJWLAEGAJFNAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-63-58-50-56(54-65-61-46-45-57-49-55(53-62)43-44-60(57)61)51-59(52-58)64-48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-46,49-52,62H,3-42,47-48,53-54H2,1-2H3.
What are the key properties of [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol?
[1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol has a molecular weight of 902.49 g/mol, XLogP of 19.16, 48 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-di(docosoxy)phenyl]methoxy]indol-5-yl]methanol is sourced from PubChem (CID 157021234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).