4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde

C24H21F3O3 — CID 87797262

IUPAC4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde
SMILESCC(COc1ccc(C=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C24H21F3O3/c1-17(19-8-4-2-5-9-19)16-29-21-13-12-18(15-28)14-22(21)30-23(24(25,26)27)20-10-6-3-7-11-20/h2-15,17,23H,16H2,1H3/t17?,23-/m0/s1
InChIKeyQYAQPWFKNCNYAC-VXLWULRPSA-N
MW414.42 g/mol
LogP6.36
Rot. Bonds8

About 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde

4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde (PubChem CID 87797262) has the molecular formula C24H21F3O3 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde.

Molecular Properties

Compound Name4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde
PubChem CID87797262
Molecular FormulaC24H21F3O3
Molecular Weight414.42 g/mol
Exact Mass414.14
IUPAC Name4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde
SMILESCC(COc1ccc(C=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C24H21F3O3/c1-17(19-8-4-2-5-9-19)16-29-21-13-12-18(15-28)14-22(21)30-23(24(25,26)27)20-10-6-3-7-11-20/h2-15,17,23H,16H2,1H3/t17?,23-/m0/s1
InChIKeyQYAQPWFKNCNYAC-VXLWULRPSA-N
XLogP6.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 56.36
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

4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
3,4-dibenzhydryloxybenzaldehyde
CID 10766747
3-propan-2-yloxy-4-(trifluoromethoxy)benzaldehyde
CID 164893527
2-(5-formyl-2-phenylmethoxyphenoxy)-2-phenylacetic acid
CID 21051383
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
4-phenyl-3-propan-2-yloxybenzaldehyde
CID 91131108
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
4-(3-phenylbutoxy)benzaldehyde
CID 87224649
6-(4-phenylpentoxy)naphthalene-2-carbaldehyde
CID 86087676
(5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89363373
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde?
The IUPAC name of 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde (CID 87797262) is 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde.
What is the SMILES notation for 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde?
The canonical SMILES for 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde is CC(COc1ccc(C=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde?
The InChIKey is QYAQPWFKNCNYAC-VXLWULRPSA-N. The full InChI is InChI=1S/C24H21F3O3/c1-17(19-8-4-2-5-9-19)16-29-21-13-12-18(15-28)14-22(21)30-23(24(25,26)27)20-10-6-3-7-11-20/h2-15,17,23H,16H2,1H3/t17?,23-/m0/s1.
What are the key properties of 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde?
4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde has a molecular weight of 414.42 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylpropoxy)-3-[(1S)-2,2,2-trifluoro-1-phenylethoxy]benzaldehyde is sourced from PubChem (CID 87797262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).