methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate

C29H27F6NO3 — CID 18986941

IUPACmethyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate
SMILESCOC(=O)CNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C29H27F6NO3/c1-38-26(37)15-36-25(17-39-16-18-12-21(28(30,31)32)14-22(13-18)29(33,34)35)27-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)27/h2-9,12-14,25,27,36H,10-11,15-17H2,1H3
InChIKeyGNEOWWJHMCGLNG-UHFFFAOYSA-N
MW551.53 g/mol
LogP6.30
Rot. Bonds8

About methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate

methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate (PubChem CID 18986941) has the molecular formula C29H27F6NO3 and a molecular weight of 551.53 g/mol. Its IUPAC name is methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate
PubChem CID18986941
Molecular FormulaC29H27F6NO3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Namemethyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate
SMILESCOC(=O)CNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C29H27F6NO3/c1-38-26(37)15-36-25(17-39-16-18-12-21(28(30,31)32)14-22(13-18)29(33,34)35)27-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)27/h2-9,12-14,25,27,36H,10-11,15-17H2,1H3
InChIKeyGNEOWWJHMCGLNG-UHFFFAOYSA-N
XLogP6.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate (CID 18986941) is methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate is COC(=O)CNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1c2ccccc2CCc2ccccc21.
What is the InChIKey of methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate?
The InChIKey is GNEOWWJHMCGLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6NO3/c1-38-26(37)15-36-25(17-39-16-18-12-21(28(30,31)32)14-22(13-18)29(33,34)35)27-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)27/h2-9,12-14,25,27,36H,10-11,15-17H2,1H3.
What are the key properties of methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate?
methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate has a molecular weight of 551.53 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]amino]acetate is sourced from PubChem (CID 18986941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).