6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate

C28H35F3N2O4 — CID 155222062

IUPAC6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate
SMILESCCc1cc(OC(F)(F)F)ccc1C1=Cc2cc(OCCCCCCOC(=O)C(N)CN)ccc2CC1
InChIInChI=1S/C28H35F3N2O4/c1-2-19-16-24(37-28(29,30)31)11-12-25(19)21-8-7-20-9-10-23(17-22(20)15-21)35-13-5-3-4-6-14-36-27(34)26(33)18-32/h9-12,15-17,26H,2-8,13-14,18,32-33H2,1H3
InChIKeyPJLUJTGUEMTEKN-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.40
Rot. Bonds13

About 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate

6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate (PubChem CID 155222062) has the molecular formula C28H35F3N2O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate.

Molecular Properties

Compound Name6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate
PubChem CID155222062
Molecular FormulaC28H35F3N2O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate
SMILESCCc1cc(OC(F)(F)F)ccc1C1=Cc2cc(OCCCCCCOC(=O)C(N)CN)ccc2CC1
InChIInChI=1S/C28H35F3N2O4/c1-2-19-16-24(37-28(29,30)31)11-12-25(19)21-8-7-20-9-10-23(17-22(20)15-21)35-13-5-3-4-6-14-36-27(34)26(33)18-32/h9-12,15-17,26H,2-8,13-14,18,32-33H2,1H3
InChIKeyPJLUJTGUEMTEKN-UHFFFAOYSA-N
XLogP5.40
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate
CID 155222087
3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155222302
5-(7-phenyl-5,6-dihydronaphthalen-2-yl)pentyl 2,3-diaminopropanoate
CID 155222274
3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155221970
2-butoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377936
5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate
CID 155712234
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608915
[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608927
6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate
CID 155222085
11-[2,7-dioxo-3-[4-(trifluoromethoxy)phenyl]pyrano[3,2-c]pyridin-6-yl]undecyl 2,3-diaminopropanoate
CID 162356707
2-ethyl-4-(trifluoromethoxy)benzamide
CID 141054178
5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate
CID 155221899

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate?
The IUPAC name of 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate (CID 155222062) is 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate.
What is the SMILES notation for 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate?
The canonical SMILES for 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate is CCc1cc(OC(F)(F)F)ccc1C1=Cc2cc(OCCCCCCOC(=O)C(N)CN)ccc2CC1.
What is the InChIKey of 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate?
The InChIKey is PJLUJTGUEMTEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O4/c1-2-19-16-24(37-28(29,30)31)11-12-25(19)21-8-7-20-9-10-23(17-22(20)15-21)35-13-5-3-4-6-14-36-27(34)26(33)18-32/h9-12,15-17,26H,2-8,13-14,18,32-33H2,1H3.
What are the key properties of 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate?
6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate has a molecular weight of 520.59 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate is sourced from PubChem (CID 155222062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).