ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate

C23H28F3NO3 — CID 66607453

IUPACethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1cc(C(C)(C)C(=O)OCC)ccc1OC
InChIInChI=1S/C23H28F3NO3/c1-6-27-14-15-12-17(23(24,25)26)8-10-18(15)19-13-16(9-11-20(19)29-5)22(3,4)21(28)30-7-2/h8-13,27H,6-7,14H2,1-5H3
InChIKeyMMQMJSGXGIYWAZ-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.33
Rot. Bonds8

About ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate

ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate (PubChem CID 66607453) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate
PubChem CID66607453
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Nameethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1cc(C(C)(C)C(=O)OCC)ccc1OC
InChIInChI=1S/C23H28F3NO3/c1-6-27-14-15-12-17(23(24,25)26)8-10-18(15)19-13-16(9-11-20(19)29-5)22(3,4)21(28)30-7-2/h8-13,27H,6-7,14H2,1-5H3
InChIKeyMMQMJSGXGIYWAZ-UHFFFAOYSA-N
XLogP5.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate (CID 66607453) is ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate is CCNCc1cc(C(F)(F)F)ccc1-c1cc(C(C)(C)C(=O)OCC)ccc1OC.
What is the InChIKey of ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate?
The InChIKey is MMQMJSGXGIYWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3/c1-6-27-14-15-12-17(23(24,25)26)8-10-18(15)19-13-16(9-11-20(19)29-5)22(3,4)21(28)30-7-2/h8-13,27H,6-7,14H2,1-5H3.
What are the key properties of ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate?
ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate has a molecular weight of 423.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-2-methylpropanoate is sourced from PubChem (CID 66607453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).