ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate

C28H37F3N2O5 — CID 44523344

IUPACethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C28H37F3N2O5/c1-5-7-8-9-12-19-33(26(35)32-23-13-10-11-14-24(23)38-28(29,30)31)20-21-15-17-22(18-16-21)37-27(3,4)25(34)36-6-2/h10-11,13-18H,5-9,12,19-20H2,1-4H3,(H,32,35)
InChIKeyWZBOPNBVUWWZNV-UHFFFAOYSA-N
MW538.61 g/mol
LogP7.31
Rot. Bonds14

About ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 44523344) has the molecular formula C28H37F3N2O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID44523344
Molecular FormulaC28H37F3N2O5
Molecular Weight538.61 g/mol
Exact Mass538.27
IUPAC Nameethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C28H37F3N2O5/c1-5-7-8-9-12-19-33(26(35)32-23-13-10-11-14-24(23)38-28(29,30)31)20-21-15-17-22(18-16-21)37-27(3,4)25(34)36-6-2/h10-11,13-18H,5-9,12,19-20H2,1-4H3,(H,32,35)
InChIKeyWZBOPNBVUWWZNV-UHFFFAOYSA-N
XLogP7.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 57.31
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

GW-2331
CID 657048
2-(4-{2-[3-(2,4-Difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 9847836
Propanoic acid, 2-(4-(2-((((4-fluorophenyl)amino)carbonyl)heptylamino)ethyl)phenoxy)-2-methyl-
CID 11826628
Ethyl 2-[4-[[(4-chloro-2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924141
2-(2-acetamidophenoxy)-N-benzyl-N-propan-2-ylacetamide
CID 2472773
1-Benzyl-3-(2-ethoxyphenyl)urea
CID 2753222
1-(2-Ethoxyphenyl)-3-[(2-fluorophenyl)methyl]urea
CID 6464393
2-(4-{2-[1-Cycloheptyl-3-(2,4-difluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 10743135
4-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16011483
N'-(2-ethoxyphenyl)-N-(1-ethylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]urea
CID 16020957
2-(4-ethylpiperazin-1-yl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide;oxalic acid
CID 16682211
2-(4-{2-[1-(5-Cyclohexyl-pentyl)-3-(4-fluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 44348875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate (CID 44523344) is ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate is CCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is WZBOPNBVUWWZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N2O5/c1-5-7-8-9-12-19-33(26(35)32-23-13-10-11-14-24(23)38-28(29,30)31)20-21-15-17-22(18-16-21)37-27(3,4)25(34)36-6-2/h10-11,13-18H,5-9,12,19-20H2,1-4H3,(H,32,35).
What are the key properties of ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 538.61 g/mol, XLogP of 7.31, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 44523344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).