3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde

C16H13F3O4 — CID 170440980

IUPAC3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O4/c1-21-13-7-10(9-20)8-14(22-2)15(13)23-12-5-3-11(4-6-12)16(17,18)19/h3-9H,1-2H3
InChIKeyIWZVNWHRKDBXAE-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.33
Rot. Bonds5

About 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde

3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde (PubChem CID 170440980) has the molecular formula C16H13F3O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde
PubChem CID170440980
Molecular FormulaC16H13F3O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O4/c1-21-13-7-10(9-20)8-14(22-2)15(13)23-12-5-3-11(4-6-12)16(17,18)19/h3-9H,1-2H3
InChIKeyIWZVNWHRKDBXAE-UHFFFAOYSA-N
XLogP4.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde 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

3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976
4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]benzaldehyde
CID 139680214
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
1-methoxy-2-[4-(trifluoromethyl)phenoxy]benzene
CID 76546119
1-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 166074039
4-butoxy-3-methoxy-5-[4-(2-methylbutan-2-yl)phenoxy]benzaldehyde
CID 7139107
4-[2-(difluoromethyl)-4-(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde
CID 87642906
3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzaldehyde
CID 39860875
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 139552593
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 2779971
2-fluoro-1-methoxy-3-methyl-5-[4-(trifluoromethyl)phenoxy]benzene
CID 166073527

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde?
The IUPAC name of 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde (CID 170440980) is 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde.
What is the SMILES notation for 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde?
The canonical SMILES for 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde is COc1cc(C=O)cc(OC)c1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde?
The InChIKey is IWZVNWHRKDBXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4/c1-21-13-7-10(9-20)8-14(22-2)15(13)23-12-5-3-11(4-6-12)16(17,18)19/h3-9H,1-2H3.
What are the key properties of 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde?
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde has a molecular weight of 326.27 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde is sourced from PubChem (CID 170440980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).