3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane

C24H23F3O3 — CID 142839879

IUPAC3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane
SMILESCC.O=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H17F3O3.C2H6/c23-22(24,25)20-18(13-26)11-12-19(27-14-16-7-3-1-4-8-16)21(20)28-15-17-9-5-2-6-10-17;1-2/h1-13H,14-15H2;1-2H3
InChIKeyMKTJSFLWIAURSH-UHFFFAOYSA-N
MW416.44 g/mol
LogP6.70
Rot. Bonds7

About 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane

3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane (PubChem CID 142839879) has the molecular formula C24H23F3O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane.

Molecular Properties

Compound Name3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane
PubChem CID142839879
Molecular FormulaC24H23F3O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane
SMILESCC.O=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C22H17F3O3.C2H6/c23-22(24,25)20-18(13-26)11-12-19(27-14-16-7-3-1-4-8-16)21(20)28-15-17-9-5-2-6-10-17;1-2/h1-13H,14-15H2;1-2H3
InChIKeyMKTJSFLWIAURSH-UHFFFAOYSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-methoxy-4-phenylmethoxybenzaldehyde
CID 137428196
8-phenylmethoxypyrene-1-carbaldehyde
CID 19738636
ethane;2-ethoxy-3-phenylmethoxybenzaldehyde
CID 143384365
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349
2-chloro-3-methyl-4-phenylmethoxybenzaldehyde
CID 164892231
2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane
CID 177011073
2-fluoro-3-phenylmethoxy-5-(trifluoromethyl)benzaldehyde
CID 146034992
2,4-difluoro-3-phenylmethoxybenzaldehyde
CID 74891943
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
2-[[4-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 60681232

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane?
The IUPAC name of 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane (CID 142839879) is 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane.
What is the SMILES notation for 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane?
The canonical SMILES for 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane is CC.O=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane?
The InChIKey is MKTJSFLWIAURSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O3.C2H6/c23-22(24,25)20-18(13-26)11-12-19(27-14-16-7-3-1-4-8-16)21(20)28-15-17-9-5-2-6-10-17;1-2/h1-13H,14-15H2;1-2H3.
What are the key properties of 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane?
3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane has a molecular weight of 416.44 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane is sourced from PubChem (CID 142839879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).