2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde

C17H13F3O3 — CID 139552593

IUPAC2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
SMILESCOc1cc(/C=C/c2ccc(C(F)(F)F)cc2)cc(C=O)c1O
InChIInChI=1S/C17H13F3O3/c1-23-15-9-12(8-13(10-21)16(15)22)3-2-11-4-6-14(7-5-11)17(18,19)20/h2-10,22H,1H3/b3-2+
InChIKeyWAEFRILFGFRMPC-NSCUHMNNSA-N
MW322.28 g/mol
LogP4.40
Rot. Bonds4

About 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde

2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde (PubChem CID 139552593) has the molecular formula C17H13F3O3 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
PubChem CID139552593
Molecular FormulaC17H13F3O3
Molecular Weight322.28 g/mol
Exact Mass322.08
IUPAC Name2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
SMILESCOc1cc(/C=C/c2ccc(C(F)(F)F)cc2)cc(C=O)c1O
InChIInChI=1S/C17H13F3O3/c1-23-15-9-12(8-13(10-21)16(15)22)3-2-11-4-6-14(7-5-11)17(18,19)20/h2-10,22H,1H3/b3-2+
InChIKeyWAEFRILFGFRMPC-NSCUHMNNSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 155677733
5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 139536308
2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde
CID 175083066
2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde
CID 139552152
5-(3-bromoprop-1-enyl)-2-hydroxy-3-methoxybenzaldehyde
CID 169476016
3-fluoro-2-hydroxy-5-[2-(4-methoxyphenyl)ethenyl]benzaldehyde
CID 175076410
2-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169474143
5-(trifluoromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475774
4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzamide
CID 23141524
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde
CID 122476274

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde?
The IUPAC name of 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde (CID 139552593) is 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde?
The canonical SMILES for 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde is COc1cc(/C=C/c2ccc(C(F)(F)F)cc2)cc(C=O)c1O.
What is the InChIKey of 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde?
The InChIKey is WAEFRILFGFRMPC-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H13F3O3/c1-23-15-9-12(8-13(10-21)16(15)22)3-2-11-4-6-14(7-5-11)17(18,19)20/h2-10,22H,1H3/b3-2+.
What are the key properties of 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde?
2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde has a molecular weight of 322.28 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 139552593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).