[2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate

C20H22F3NO3 — CID 151179028

IUPAC[2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C)c(NCCc2ccc(C(F)(F)F)cc2)c1OC
InChIInChI=1S/C20H22F3NO3/c1-4-17(25)27-16-10-5-13(2)18(19(16)26-3)24-12-11-14-6-8-15(9-7-14)20(21,22)23/h5-10,24H,4,11-12H2,1-3H3
InChIKeyNDWXLKKCLPWFMF-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.99
Rot. Bonds7

About [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate

[2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate (PubChem CID 151179028) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate.

Molecular Properties

Compound Name[2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate
PubChem CID151179028
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name[2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C)c(NCCc2ccc(C(F)(F)F)cc2)c1OC
InChIInChI=1S/C20H22F3NO3/c1-4-17(25)27-16-10-5-13(2)18(19(16)26-3)24-12-11-14-6-8-15(9-7-14)20(21,22)23/h5-10,24H,4,11-12H2,1-3H3
InChIKeyNDWXLKKCLPWFMF-UHFFFAOYSA-N
XLogP4.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate?
The IUPAC name of [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate (CID 151179028) is [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate.
What is the SMILES notation for [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate?
The canonical SMILES for [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate is CCC(=O)Oc1ccc(C)c(NCCc2ccc(C(F)(F)F)cc2)c1OC.
What is the InChIKey of [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate?
The InChIKey is NDWXLKKCLPWFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-4-17(25)27-16-10-5-13(2)18(19(16)26-3)24-12-11-14-6-8-15(9-7-14)20(21,22)23/h5-10,24H,4,11-12H2,1-3H3.
What are the key properties of [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate?
[2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate has a molecular weight of 381.39 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl] propanoate is sourced from PubChem (CID 151179028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).