[2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate

C31H54ClNO3 — CID 139843187

IUPAC[2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCc1ccccc1COCCCCCl
InChIInChI=1S/C31H54ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-31(34)36-28-30-23-18-17-22-29(30)27-35-26-21-19-24-32/h17-18,22-23H,2-16,19-21,24-28H2,1H3,(H,33,34)
InChIKeyFFXWRXOPPBJELE-UHFFFAOYSA-N
MW524.23 g/mol
LogP9.71
Rot. Bonds25

About [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate

[2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate (PubChem CID 139843187) has the molecular formula C31H54ClNO3 and a molecular weight of 524.23 g/mol. Its IUPAC name is [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate
PubChem CID139843187
Molecular FormulaC31H54ClNO3
Molecular Weight524.23 g/mol
Exact Mass523.38
IUPAC Name[2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCc1ccccc1COCCCCCl
InChIInChI=1S/C31H54ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-31(34)36-28-30-23-18-17-22-29(30)27-35-26-21-19-24-32/h17-18,22-23H,2-16,19-21,24-28H2,1H3,(H,33,34)
InChIKeyFFXWRXOPPBJELE-UHFFFAOYSA-N
XLogP9.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.23
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate
CID 23299368
2-[2-(pentoxymethyl)phenyl]acetohydrazide
CID 115465239
3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide
CID 18520271
1-(butoxymethyl)-2-(chloromethyl)benzene
CID 68968574
decyl N-(4-phenylbutyl)carbamate
CID 101211373
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
chloromethyl N-decylcarbamate
CID 177224854
azane;octyl N-octylcarbamate
CID 175531380

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate?
The IUPAC name of [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate (CID 139843187) is [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate.
What is the SMILES notation for [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate?
The canonical SMILES for [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCc1ccccc1COCCCCCl.
What is the InChIKey of [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate?
The InChIKey is FFXWRXOPPBJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-31(34)36-28-30-23-18-17-22-29(30)27-35-26-21-19-24-32/h17-18,22-23H,2-16,19-21,24-28H2,1H3,(H,33,34).
What are the key properties of [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate?
[2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate has a molecular weight of 524.23 g/mol, XLogP of 9.71, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate is sourced from PubChem (CID 139843187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).