ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate

C26H26F3NO3 — CID 11619479

IUPACethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(O)c(-c3ccc(N(CC)CC)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C26H26F3NO3/c1-4-30(5-2)23-13-11-20(16-22(23)26(27,28)29)21-15-19(12-14-24(21)31)17-7-9-18(10-8-17)25(32)33-6-3/h7-16,31H,4-6H2,1-3H3
InChIKeyHVHZLHIAHGXBQO-UHFFFAOYSA-N
MW457.49 g/mol
LogP6.77
Rot. Bonds7

About ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate

ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate (PubChem CID 11619479) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate
PubChem CID11619479
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Nameethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(O)c(-c3ccc(N(CC)CC)c(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C26H26F3NO3/c1-4-30(5-2)23-13-11-20(16-22(23)26(27,28)29)21-15-19(12-14-24(21)31)17-7-9-18(10-8-17)25(32)33-6-3/h7-16,31H,4-6H2,1-3H3
InChIKeyHVHZLHIAHGXBQO-UHFFFAOYSA-N
XLogP6.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate?
The IUPAC name of ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate (CID 11619479) is ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate?
The canonical SMILES for ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(O)c(-c3ccc(N(CC)CC)c(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate?
The InChIKey is HVHZLHIAHGXBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-4-30(5-2)23-13-11-20(16-22(23)26(27,28)29)21-15-19(12-14-24(21)31)17-7-9-18(10-8-17)25(32)33-6-3/h7-16,31H,4-6H2,1-3H3.
What are the key properties of ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate?
ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate has a molecular weight of 457.49 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(diethylamino)-3-(trifluoromethyl)phenyl]-4-hydroxyphenyl]benzoate is sourced from PubChem (CID 11619479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).