5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde

C20H12ClF3O3 — CID 163212046

IUPAC5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde
SMILESO=Cc1cc(Cl)c(OCc2cccc(-c3cc(F)ccc3F)c2F)cc1O
InChIInChI=1S/C20H12ClF3O3/c21-16-6-12(9-25)18(26)8-19(16)27-10-11-2-1-3-14(20(11)24)15-7-13(22)4-5-17(15)23/h1-9,26H,10H2
InChIKeyNOJGIWSVKNSRGA-UHFFFAOYSA-N
MW392.76 g/mol
LogP5.52
Rot. Bonds5

About 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde

5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde (PubChem CID 163212046) has the molecular formula C20H12ClF3O3 and a molecular weight of 392.76 g/mol. Its IUPAC name is 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde
PubChem CID163212046
Molecular FormulaC20H12ClF3O3
Molecular Weight392.76 g/mol
Exact Mass392.04
IUPAC Name5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde
SMILESO=Cc1cc(Cl)c(OCc2cccc(-c3cc(F)ccc3F)c2F)cc1O
InChIInChI=1S/C20H12ClF3O3/c21-16-6-12(9-25)18(26)8-19(16)27-10-11-2-1-3-14(20(11)24)15-7-13(22)4-5-17(15)23/h1-9,26H,10H2
InChIKeyNOJGIWSVKNSRGA-UHFFFAOYSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.76
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
CID 134282624
2-[(2,3-difluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697829
5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
CID 146300017
5-[[4-chloro-5-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 175413639
3-chloro-2-[(2,5-difluorophenyl)methoxy]benzaldehyde
CID 112611434
2-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorobenzaldehyde
CID 112611712
5-chloro-2-hydroxy-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)-2-phenylpropoxy]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 139537131
2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697199
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile
CID 161098632
4-fluoro-2-[(2-fluorophenyl)methoxy]benzaldehyde
CID 91658405
2-[(2,4-difluorophenoxy)methyl]benzaldehyde
CID 87366498
5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
CID 155375201

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde?
The IUPAC name of 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde (CID 163212046) is 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde is O=Cc1cc(Cl)c(OCc2cccc(-c3cc(F)ccc3F)c2F)cc1O.
What is the InChIKey of 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde?
The InChIKey is NOJGIWSVKNSRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3O3/c21-16-6-12(9-25)18(26)8-19(16)27-10-11-2-1-3-14(20(11)24)15-7-13(22)4-5-17(15)23/h1-9,26H,10H2.
What are the key properties of 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde?
5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde has a molecular weight of 392.76 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methoxy]-2-hydroxybenzaldehyde is sourced from PubChem (CID 163212046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).