ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate

C29H48F3NO4 — CID 86757126

IUPACethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate
SMILESCCCCCCCCCCCCN(CCOc1ccc(CCC(O)C(F)(F)F)cc1)CCC(=O)OCC
InChIInChI=1S/C29H48F3NO4/c1-3-5-6-7-8-9-10-11-12-13-21-33(22-20-28(35)36-4-2)23-24-37-26-17-14-25(15-18-26)16-19-27(34)29(30,31)32/h14-15,17-18,27,34H,3-13,16,19-24H2,1-2H3
InChIKeyJKWLQAKMMLICRB-UHFFFAOYSA-N
MW531.70 g/mol
LogP7.10
Rot. Bonds22

About ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate

ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate (PubChem CID 86757126) has the molecular formula C29H48F3NO4 and a molecular weight of 531.70 g/mol. Its IUPAC name is ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate
PubChem CID86757126
Molecular FormulaC29H48F3NO4
Molecular Weight531.70 g/mol
Exact Mass531.35
IUPAC Nameethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate
SMILESCCCCCCCCCCCCN(CCOc1ccc(CCC(O)C(F)(F)F)cc1)CCC(=O)OCC
InChIInChI=1S/C29H48F3NO4/c1-3-5-6-7-8-9-10-11-12-13-21-33(22-20-28(35)36-4-2)23-24-37-26-17-14-25(15-18-26)16-19-27(34)29(30,31)32/h14-15,17-18,27,34H,3-13,16,19-24H2,1-2H3
InChIKeyJKWLQAKMMLICRB-UHFFFAOYSA-N
XLogP7.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.10
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

4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
CID 12760487
(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide
CID 159586590
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide
CID 158658324
1-(4-butoxyphenyl)-4,4-dimethylpentan-3-ol
CID 82184926
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate
CID 22949959
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate?
The IUPAC name of ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate (CID 86757126) is ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate is CCCCCCCCCCCCN(CCOc1ccc(CCC(O)C(F)(F)F)cc1)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate?
The InChIKey is JKWLQAKMMLICRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48F3NO4/c1-3-5-6-7-8-9-10-11-12-13-21-33(22-20-28(35)36-4-2)23-24-37-26-17-14-25(15-18-26)16-19-27(34)29(30,31)32/h14-15,17-18,27,34H,3-13,16,19-24H2,1-2H3.
What are the key properties of ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate?
ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate has a molecular weight of 531.70 g/mol, XLogP of 7.10, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate is sourced from PubChem (CID 86757126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).