5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde

C17H10F6O2 — CID 122476274

IUPAC5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde
SMILESO=Cc1cc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C17H10F6O2/c18-16(19,20)13-6-11(7-14(8-13)17(21,22)23)2-1-10-3-4-15(25)12(5-10)9-24/h1-9,25H/b2-1+
InChIKeyBFLYHGXCZHJOPU-OWOJBTEDSA-N
MW360.25 g/mol
LogP5.41
Rot. Bonds3

About 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde

5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde (PubChem CID 122476274) has the molecular formula C17H10F6O2 and a molecular weight of 360.25 g/mol. Its IUPAC name is 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde
PubChem CID122476274
Molecular FormulaC17H10F6O2
Molecular Weight360.25 g/mol
Exact Mass360.06
IUPAC Name5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde
SMILESO=Cc1cc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C17H10F6O2/c18-16(19,20)13-6-11(7-14(8-13)17(21,22)23)2-1-10-3-4-15(25)12(5-10)9-24/h1-9,25H/b2-1+
InChIKeyBFLYHGXCZHJOPU-OWOJBTEDSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.25
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzaldehyde
CID 139586286
2-hydroxy-5-(4-oxobut-1-enyl)benzaldehyde
CID 170481700
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzaldehyde
CID 15189859
(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enamide
CID 59104271
2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 139552593
acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene
CID 144776674
4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-N,N-bis[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]aniline
CID 59858823
5-(trifluoromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475774
[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
CID 154068655
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
1-[2-(3-fluorophenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene
CID 175767255
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde?
The IUPAC name of 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde (CID 122476274) is 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde is O=Cc1cc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1O.
What is the InChIKey of 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde?
The InChIKey is BFLYHGXCZHJOPU-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H10F6O2/c18-16(19,20)13-6-11(7-14(8-13)17(21,22)23)2-1-10-3-4-15(25)12(5-10)9-24/h1-9,25H/b2-1+.
What are the key properties of 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde?
5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde has a molecular weight of 360.25 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 122476274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).