tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate

C21H30FNO3 — CID 91336296

IUPACtert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate
SMILESCN(C)CC#Cc1ccc(OCCCCCC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C21H30FNO3/c1-21(2,3)26-20(24)11-7-6-8-15-25-19-13-12-17(16-18(19)22)10-9-14-23(4)5/h12-13,16H,6-8,11,14-15H2,1-5H3
InChIKeyIFCOHVLCAVRYCN-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.02
Rot. Bonds8

About tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate

tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate (PubChem CID 91336296) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate
PubChem CID91336296
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate
SMILESCN(C)CC#Cc1ccc(OCCCCCC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C21H30FNO3/c1-21(2,3)26-20(24)11-7-6-8-15-25-19-13-12-17(16-18(19)22)10-9-14-23(4)5/h12-13,16H,6-8,11,14-15H2,1-5H3
InChIKeyIFCOHVLCAVRYCN-UHFFFAOYSA-N
XLogP4.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
CID 170650743
ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 155592395
5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 175552831
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
CID 107670437
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434
2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 175967566
ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
CID 175729440
3-(4-chloro-3-fluorophenyl)-N,N-dimethylprop-2-yn-1-amine
CID 130055918
tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
CID 175729452
tert-butyl 17-anthracen-1-yloxyheptadecanoate
CID 175358206
tert-butyl 11-anthracen-1-yloxyundecanoate
CID 175146311

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate?
The IUPAC name of tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate (CID 91336296) is tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate.
What is the SMILES notation for tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate?
The canonical SMILES for tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate is CN(C)CC#Cc1ccc(OCCCCCC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate?
The InChIKey is IFCOHVLCAVRYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-21(2,3)26-20(24)11-7-6-8-15-25-19-13-12-17(16-18(19)22)10-9-14-23(4)5/h12-13,16H,6-8,11,14-15H2,1-5H3.
What are the key properties of tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate?
tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate has a molecular weight of 363.47 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate is sourced from PubChem (CID 91336296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).