methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate

C29H47F3O4 — CID 172554290

IUPACmethyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCc1ccc(OC(F)(F)F)c(CO)c1
InChIInChI=1S/C29H47F3O4/c1-35-28(34)20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-21-22-27(26(23-25)24-33)36-29(30,31)32/h21-23,33H,2-20,24H2,1H3
InChIKeyAWOWNJUDOGQYJV-UHFFFAOYSA-N
MW516.69 g/mol
LogP8.81
Rot. Bonds22

About methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate

methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate (PubChem CID 172554290) has the molecular formula C29H47F3O4 and a molecular weight of 516.69 g/mol. Its IUPAC name is methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate.

Molecular Properties

Compound Namemethyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate
PubChem CID172554290
Molecular FormulaC29H47F3O4
Molecular Weight516.69 g/mol
Exact Mass516.34
IUPAC Namemethyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCc1ccc(OC(F)(F)F)c(CO)c1
InChIInChI=1S/C29H47F3O4/c1-35-28(34)20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-21-22-27(26(23-25)24-33)36-29(30,31)32/h21-23,33H,2-20,24H2,1H3
InChIKeyAWOWNJUDOGQYJV-UHFFFAOYSA-N
XLogP8.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 58.81
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

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CID 145100572
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methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
CID 139937357
[5-methyl-2-(trifluoromethoxy)phenyl]methanol
CID 67765469
methyl 3-[4-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134634727
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
CID 70484420
methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate
CID 174575755
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
methyl 4-(4-hexylanilino)butanoate
CID 142177665
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085

Frequently Asked Questions

What is the IUPAC name of methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate?
The IUPAC name of methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate (CID 172554290) is methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate.
What is the SMILES notation for methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate?
The canonical SMILES for methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate is COC(=O)CCCCCCCCCCCCCCCCCCCc1ccc(OC(F)(F)F)c(CO)c1.
What is the InChIKey of methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate?
The InChIKey is AWOWNJUDOGQYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47F3O4/c1-35-28(34)20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-21-22-27(26(23-25)24-33)36-29(30,31)32/h21-23,33H,2-20,24H2,1H3.
What are the key properties of methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate?
methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate has a molecular weight of 516.69 g/mol, XLogP of 8.81, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate is sourced from PubChem (CID 172554290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).