3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde

C26H27FO5 — CID 58205948

IUPAC3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
SMILESCOCC(COC)(Oc1cc(C=O)ccc1OCCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H27FO5/c1-29-18-26(19-30-2,22-6-4-3-5-7-22)32-25-16-21(17-28)10-13-24(25)31-15-14-20-8-11-23(27)12-9-20/h3-13,16-17H,14-15,18-19H2,1-2H3
InChIKeyZYEATCXZMQMQSY-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.83
Rot. Bonds12

About 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde

3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde (PubChem CID 58205948) has the molecular formula C26H27FO5 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
PubChem CID58205948
Molecular FormulaC26H27FO5
Molecular Weight438.50 g/mol
Exact Mass438.18
IUPAC Name3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
SMILESCOCC(COC)(Oc1cc(C=O)ccc1OCCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H27FO5/c1-29-18-26(19-30-2,22-6-4-3-5-7-22)32-25-16-21(17-28)10-13-24(25)31-15-14-20-8-11-23(27)12-9-20/h3-13,16-17H,14-15,18-19H2,1-2H3
InChIKeyZYEATCXZMQMQSY-UHFFFAOYSA-N
XLogP4.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
CID 88965361
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 50875577
diethyl 2-bromo-2-phenylpropanedioate;diethyl 2-[2-[2-(4-fluorophenyl)ethoxy]-5-formylphenoxy]-2-phenylpropanedioate;diethyl 2-phenylpropanedioate;[(5E)-5-[[3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate;2,2-dimethoxypropane;4-[2-(4-fluorophenyl)ethoxy]-3-hydroxybenzaldehyde;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol
CID 159899807
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474
4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
CID 87614238
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate
CID 142118213
2,2-dimethoxypropane;[3-[(2,2-dimethyl-5-phenyl-1,3-dioxan-5-yl)oxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methanol;2-[2-[2-(4-fluorophenyl)ethoxy]-5-(hydroxymethyl)phenoxy]-2-phenylpropane-1,3-diol
CID 157307745
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde?
The IUPAC name of 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde (CID 58205948) is 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde?
The canonical SMILES for 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde is COCC(COC)(Oc1cc(C=O)ccc1OCCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde?
The InChIKey is ZYEATCXZMQMQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO5/c1-29-18-26(19-30-2,22-6-4-3-5-7-22)32-25-16-21(17-28)10-13-24(25)31-15-14-20-8-11-23(27)12-9-20/h3-13,16-17H,14-15,18-19H2,1-2H3.
What are the key properties of 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde?
3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde has a molecular weight of 438.50 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde is sourced from PubChem (CID 58205948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).