ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate

C36H38F3NO4 — CID 59941162

IUPACethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
SMILESCCOC(=O)CN(CCC(Oc1ccc(C)cc1)c1ccccc1)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C36H38F3NO4/c1-3-42-35(41)26-40(24-22-33(28-10-6-4-7-11-28)43-31-18-14-27(2)15-19-31)25-23-34(29-12-8-5-9-13-29)44-32-20-16-30(17-21-32)36(37,38)39/h4-21,33-34H,3,22-26H2,1-2H3
InChIKeyLJYNRBNTGPAQRM-UHFFFAOYSA-N
MW605.70 g/mol
LogP8.60
Rot. Bonds15

About ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate

ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate (PubChem CID 59941162) has the molecular formula C36H38F3NO4 and a molecular weight of 605.70 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
PubChem CID59941162
Molecular FormulaC36H38F3NO4
Molecular Weight605.70 g/mol
Exact Mass605.28
IUPAC Nameethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
SMILESCCOC(=O)CN(CCC(Oc1ccc(C)cc1)c1ccccc1)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C36H38F3NO4/c1-3-42-35(41)26-40(24-22-33(28-10-6-4-7-11-28)43-31-18-14-27(2)15-19-31)25-23-34(29-12-8-5-9-13-29)44-32-20-16-30(17-21-32)36(37,38)39/h4-21,33-34H,3,22-26H2,1-2H3
InChIKeyLJYNRBNTGPAQRM-UHFFFAOYSA-N
XLogP8.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[methyl-[3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetate
CID 22225835
2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
ethyl 2-[methyl-(3-naphthalen-2-yloxy-3-phenylpropyl)amino]acetate
CID 21019935
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 3058750
ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide
CID 25139967
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate
CID 89169808
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate (CID 59941162) is ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate is CCOC(=O)CN(CCC(Oc1ccc(C)cc1)c1ccccc1)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate?
The InChIKey is LJYNRBNTGPAQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3NO4/c1-3-42-35(41)26-40(24-22-33(28-10-6-4-7-11-28)43-31-18-14-27(2)15-19-31)25-23-34(29-12-8-5-9-13-29)44-32-20-16-30(17-21-32)36(37,38)39/h4-21,33-34H,3,22-26H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate?
ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate has a molecular weight of 605.70 g/mol, XLogP of 8.60, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate is sourced from PubChem (CID 59941162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).