octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate

C27H47NO4 — CID 18183900

IUPACoctadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NCCOc1ccc(O)cc1
InChIInChI=1S/C27H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-32-27(30)28-22-24-31-26-20-18-25(29)19-21-26/h18-21,29H,2-17,22-24H2,1H3,(H,28,30)
InChIKeyKKHYYWSRQJGGSQ-UHFFFAOYSA-N
MW449.68 g/mol
LogP7.76
Rot. Bonds21

About octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate

octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate (PubChem CID 18183900) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nameoctadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
PubChem CID18183900
Molecular FormulaC27H47NO4
Molecular Weight449.68 g/mol
Exact Mass449.35
IUPAC Nameoctadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NCCOc1ccc(O)cc1
InChIInChI=1S/C27H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-32-27(30)28-22-24-31-26-20-18-25(29)19-21-26/h18-21,29H,2-17,22-24H2,1H3,(H,28,30)
InChIKeyKKHYYWSRQJGGSQ-UHFFFAOYSA-N
XLogP7.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-octadecoxyphenol
CID 22179059
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea
CID 21259924
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
butyl N-[(4-hydroxyphenyl)methyl]carbamate
CID 67634230
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
4-(4-tetradecoxyanilino)phenol
CID 174780996

Frequently Asked Questions

What is the IUPAC name of octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate?
The IUPAC name of octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate (CID 18183900) is octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate.
What is the SMILES notation for octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate?
The canonical SMILES for octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate is CCCCCCCCCCCCCCCCCCOC(=O)NCCOc1ccc(O)cc1.
What is the InChIKey of octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate?
The InChIKey is KKHYYWSRQJGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-32-27(30)28-22-24-31-26-20-18-25(29)19-21-26/h18-21,29H,2-17,22-24H2,1H3,(H,28,30).
What are the key properties of octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate?
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate has a molecular weight of 449.68 g/mol, XLogP of 7.76, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate is sourced from PubChem (CID 18183900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).