[[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate

C31H32F3NO2 — CID 91200759

IUPAC[[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCCCc1ccc(C#Cc2cccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)c2)cc1
InChIInChI=1S/C31H32F3NO2/c1-3-4-5-6-8-25-11-13-26(14-12-25)15-16-27-9-7-10-29(21-27)23-35(37-24(2)36)22-28-17-19-30(20-18-28)31(32,33)34/h7,9-14,17-21H,3-6,8,22-23H2,1-2H3
InChIKeyONTGJFAOCPFSOY-UHFFFAOYSA-N
MW507.60 g/mol
LogP7.71
Rot. Bonds10

About [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate

[[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (PubChem CID 91200759) has the molecular formula C31H32F3NO2 and a molecular weight of 507.60 g/mol. Its IUPAC name is [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.

Molecular Properties

Compound Name[[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
PubChem CID91200759
Molecular FormulaC31H32F3NO2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name[[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCCCc1ccc(C#Cc2cccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)c2)cc1
InChIInChI=1S/C31H32F3NO2/c1-3-4-5-6-8-25-11-13-26(14-12-25)15-16-27-9-7-10-29(21-27)23-35(37-24(2)36)22-28-17-19-30(20-18-28)31(32,33)34/h7,9-14,17-21H,3-6,8,22-23H2,1-2H3
InChIKeyONTGJFAOCPFSOY-UHFFFAOYSA-N
XLogP7.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate with MolForge

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Related Compounds

[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91389452
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 67187651
[[4-(trifluoromethyl)phenyl]methyl-[[4-(5-undecyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino] acetate
CID 162568199
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67188561
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
CID 141168395
[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
CID 91504695
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
CID 91394225
[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene
CID 174446614
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521

Frequently Asked Questions

What is the IUPAC name of [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The IUPAC name of [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (CID 91200759) is [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.
What is the SMILES notation for [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The canonical SMILES for [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is CCCCCCc1ccc(C#Cc2cccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)c2)cc1.
What is the InChIKey of [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The InChIKey is ONTGJFAOCPFSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3NO2/c1-3-4-5-6-8-25-11-13-26(14-12-25)15-16-27-9-7-10-29(21-27)23-35(37-24(2)36)22-28-17-19-30(20-18-28)31(32,33)34/h7,9-14,17-21H,3-6,8,22-23H2,1-2H3.
What are the key properties of [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
[[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate has a molecular weight of 507.60 g/mol, XLogP of 7.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is sourced from PubChem (CID 91200759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).