1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol

C24H28F3NO2 — CID 129274403

IUPAC1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol
SMILESC/C=C(/C=N/c1cc(OC(C)C)c(C(O)(c2ccccc2)C(F)(F)F)cc1C)CC
InChIInChI=1S/C24H28F3NO2/c1-6-18(7-2)15-28-21-14-22(30-16(3)4)20(13-17(21)5)23(29,24(25,26)27)19-11-9-8-10-12-19/h6,8-16,29H,7H2,1-5H3/b18-6+,28-15+
InChIKeyJZVKEWNOZOXUNF-HSZUYLMQSA-N
MW419.49 g/mol
LogP6.64
Rot. Bonds7

About 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol

1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol (PubChem CID 129274403) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol.

Molecular Properties

Compound Name1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol
PubChem CID129274403
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol
SMILESC/C=C(/C=N/c1cc(OC(C)C)c(C(O)(c2ccccc2)C(F)(F)F)cc1C)CC
InChIInChI=1S/C24H28F3NO2/c1-6-18(7-2)15-28-21-14-22(30-16(3)4)20(13-17(21)5)23(29,24(25,26)27)19-11-9-8-10-12-19/h6,8-16,29H,7H2,1-5H3/b18-6+,28-15+
InChIKeyJZVKEWNOZOXUNF-HSZUYLMQSA-N
XLogP6.64
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol?
The IUPAC name of 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol (CID 129274403) is 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol.
What is the SMILES notation for 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol?
The canonical SMILES for 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol is C/C=C(/C=N/c1cc(OC(C)C)c(C(O)(c2ccccc2)C(F)(F)F)cc1C)CC.
What is the InChIKey of 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol?
The InChIKey is JZVKEWNOZOXUNF-HSZUYLMQSA-N. The full InChI is InChI=1S/C24H28F3NO2/c1-6-18(7-2)15-28-21-14-22(30-16(3)4)20(13-17(21)5)23(29,24(25,26)27)19-11-9-8-10-12-19/h6,8-16,29H,7H2,1-5H3/b18-6+,28-15+.
What are the key properties of 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol?
1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol has a molecular weight of 419.49 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(E)-2-ethylbut-2-enylidene]amino]-5-methyl-2-propan-2-yloxyphenyl]-2,2,2-trifluoro-1-phenylethanol is sourced from PubChem (CID 129274403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).