4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol

C25H28F3NO2 — CID 10127228

IUPAC4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
SMILESCCc1cccc(C(C)(C)CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)c1OC
InChIInChI=1S/C25H28F3NO2/c1-5-17-9-8-11-20(22(17)31-4)23(2,3)16-24(30,25(26,27)28)15-18-13-14-29-21-12-7-6-10-19(18)21/h6-14,30H,5,15-16H2,1-4H3
InChIKeyLFLIFMULNYMVKK-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.01
Rot. Bonds7

About 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol

4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol (PubChem CID 10127228) has the molecular formula C25H28F3NO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
PubChem CID10127228
Molecular FormulaC25H28F3NO2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
SMILESCCc1cccc(C(C)(C)CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)c1OC
InChIInChI=1S/C25H28F3NO2/c1-5-17-9-8-11-20(22(17)31-4)23(2,3)16-24(30,25(26,27)28)15-18-13-14-29-21-12-7-6-10-19(18)21/h6-14,30H,5,15-16H2,1-4H3
InChIKeyLFLIFMULNYMVKK-UHFFFAOYSA-N
XLogP6.01
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The IUPAC name of 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol (CID 10127228) is 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol is CCc1cccc(C(C)(C)CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)c1OC.
What is the InChIKey of 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The InChIKey is LFLIFMULNYMVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO2/c1-5-17-9-8-11-20(22(17)31-4)23(2,3)16-24(30,25(26,27)28)15-18-13-14-29-21-12-7-6-10-19(18)21/h6-14,30H,5,15-16H2,1-4H3.
What are the key properties of 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol has a molecular weight of 431.50 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol is sourced from PubChem (CID 10127228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).