3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde

C24H21F3O4 — CID 142275472

IUPAC3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde
SMILESCC(OCc1cc(C=O)ccc1OCc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H21F3O4/c1-17(20-5-3-2-4-6-20)29-16-21-13-19(14-28)9-12-23(21)30-15-18-7-10-22(11-8-18)31-24(25,26)27/h2-14,17H,15-16H2,1H3
InChIKeyIZGOYCHSXRTRFD-UHFFFAOYSA-N
MW430.42 g/mol
LogP6.25
Rot. Bonds9

About 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde

3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde (PubChem CID 142275472) has the molecular formula C24H21F3O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde
PubChem CID142275472
Molecular FormulaC24H21F3O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde
SMILESCC(OCc1cc(C=O)ccc1OCc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H21F3O4/c1-17(20-5-3-2-4-6-20)29-16-21-13-19(14-28)9-12-23(21)30-15-18-7-10-22(11-8-18)31-24(25,26)27/h2-14,17H,15-16H2,1H3
InChIKeyIZGOYCHSXRTRFD-UHFFFAOYSA-N
XLogP6.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(trifluoromethoxy)phenoxy]methyl]benzaldehyde
CID 91655985
3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde
CID 139985120
3-[[benzyl(ethyl)amino]methyl]-4-phenylmethoxybenzaldehyde
CID 22716790
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde
CID 102722538
(S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171243977
N-butan-2-yl-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methanimine
CID 23343809
1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
CID 91726745
2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 58007960
1-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64763975
4-[[4-(fluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)benzaldehyde
CID 89022635
4-phenylmethoxy-3-(tritiomethoxy)benzaldehyde
CID 10562246

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde (CID 142275472) is 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde is CC(OCc1cc(C=O)ccc1OCc1ccc(OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde?
The InChIKey is IZGOYCHSXRTRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4/c1-17(20-5-3-2-4-6-20)29-16-21-13-19(14-28)9-12-23(21)30-15-18-7-10-22(11-8-18)31-24(25,26)27/h2-14,17H,15-16H2,1H3.
What are the key properties of 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde?
3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde has a molecular weight of 430.42 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethoxymethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 142275472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).