2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde

C21H14ClF3O3 — CID 58007960

IUPAC2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESO=Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3O3/c22-18-6-1-14(2-7-18)13-27-20-10-5-16(11-17(20)12-26)15-3-8-19(9-4-15)28-21(23,24)25/h1-12H,13H2
InChIKeyMDFPSBGQMXSTIE-UHFFFAOYSA-N
MW406.79 g/mol
LogP6.30
Rot. Bonds6

About 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde

2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde (PubChem CID 58007960) has the molecular formula C21H14ClF3O3 and a molecular weight of 406.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
PubChem CID58007960
Molecular FormulaC21H14ClF3O3
Molecular Weight406.79 g/mol
Exact Mass406.06
IUPAC Name2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESO=Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3O3/c22-18-6-1-14(2-7-18)13-27-20-10-5-16(11-17(20)12-26)15-3-8-19(9-4-15)28-21(23,24)25/h1-12H,13H2
InChIKeyMDFPSBGQMXSTIE-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.79
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 58007781
2-[(4-chlorophenyl)methoxy]-5-(4-hydroxy-3,5-dimethylphenyl)benzaldehyde
CID 172688033
5-chloro-2-[(4-methylphenyl)methoxy]benzaldehyde
CID 892242
2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 162538499
2-[(3-chloro-4-fluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697201
1-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64763975
4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzaldehyde
CID 134627713
2-phenylmethoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171921767
3-[2-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 67444349
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 58007699
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde (CID 58007960) is 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde is O=Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The InChIKey is MDFPSBGQMXSTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3O3/c22-18-6-1-14(2-7-18)13-27-20-10-5-16(11-17(20)12-26)15-3-8-19(9-4-15)28-21(23,24)25/h1-12H,13H2.
What are the key properties of 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde?
2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde has a molecular weight of 406.79 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde is sourced from PubChem (CID 58007960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).