3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide

C34H52N2O5 — CID 18183886

IUPAC3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC(=O)CCOc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C34H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-35-34(39)36-33(38)26-28-40-30-22-24-32(25-23-30)41-31-20-18-29(37)19-21-31/h18-25,37H,2-17,26-28H2,1H3,(H2,35,36,38,39)
InChIKeyYMSTXIYCEKUDQL-UHFFFAOYSA-N
MW568.80 g/mol
LogP9.04
Rot. Bonds23

About 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide

3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide (PubChem CID 18183886) has the molecular formula C34H52N2O5 and a molecular weight of 568.80 g/mol. Its IUPAC name is 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
PubChem CID18183886
Molecular FormulaC34H52N2O5
Molecular Weight568.80 g/mol
Exact Mass568.39
IUPAC Name3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC(=O)CCOc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C34H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-35-34(39)36-33(38)26-28-40-30-22-24-32(25-23-30)41-31-20-18-29(37)19-21-31/h18-25,37H,2-17,26-28H2,1H3,(H2,35,36,38,39)
InChIKeyYMSTXIYCEKUDQL-UHFFFAOYSA-N
XLogP9.04
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
CID 18183906
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899
1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide
CID 70019822
N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
CID 70019817
3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
CID 21260050
3-(4-hydroxyphenoxy)-N-methylpropanamide;octadecanamide
CID 18183865
4-octadecoxyphenol
CID 22179059
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
4-butoxy-N-hexadecylbenzamide
CID 4936106

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide?
The IUPAC name of 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide (CID 18183886) is 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide.
What is the SMILES notation for 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide?
The canonical SMILES for 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide is CCCCCCCCCCCCCCCCCCNC(=O)NC(=O)CCOc1ccc(Oc2ccc(O)cc2)cc1.
What is the InChIKey of 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide?
The InChIKey is YMSTXIYCEKUDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-35-34(39)36-33(38)26-28-40-30-22-24-32(25-23-30)41-31-20-18-29(37)19-21-31/h18-25,37H,2-17,26-28H2,1H3,(H2,35,36,38,39).
What are the key properties of 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide?
3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide has a molecular weight of 568.80 g/mol, XLogP of 9.04, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide is sourced from PubChem (CID 18183886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).