3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde

C28H29FO3 — CID 88965361

IUPAC3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCc2ccc(F)cc2)c(OC(c2ccccc2)C2CCCCC2)c1
InChIInChI=1S/C28H29FO3/c29-25-14-11-21(12-15-25)17-18-31-26-16-13-22(20-30)19-27(26)32-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-4,7-8,11-16,19-20,24,28H,2,5-6,9-10,17-18H2
InChIKeyKDEDPXCEVGLKQF-UHFFFAOYSA-N
MW432.54 g/mol
LogP6.96
Rot. Bonds9

About 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde

3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde (PubChem CID 88965361) has the molecular formula C28H29FO3 and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
PubChem CID88965361
Molecular FormulaC28H29FO3
Molecular Weight432.54 g/mol
Exact Mass432.21
IUPAC Name3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OCCc2ccc(F)cc2)c(OC(c2ccccc2)C2CCCCC2)c1
InChIInChI=1S/C28H29FO3/c29-25-14-11-21(12-15-25)17-18-31-26-16-13-22(20-30)19-27(26)32-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-4,7-8,11-16,19-20,24,28H,2,5-6,9-10,17-18H2
InChIKeyKDEDPXCEVGLKQF-UHFFFAOYSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 56.96
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

[(5Z)-5-[[3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 58205937
3-(1,3-dimethoxy-2-phenylpropan-2-yl)oxy-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
CID 58205948
3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474
3,4-dibenzhydryloxybenzaldehyde
CID 10766747
4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
CID 87614238
N-cyclohexyl-2-(2-fluoro-4-formylphenoxy)propanamide
CID 107689513
2-[5-[[3-[2-[cyclohexyl(ethyl)amino]-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 85338401
2-(5-formyl-2-phenylmethoxyphenoxy)-2-phenylacetic acid
CID 21051383
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
(3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine
CID 66924540
4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 50875577
N-cyclopentyl-2-(2-fluoro-4-formylphenoxy)propanamide
CID 107689480

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde?
The IUPAC name of 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde (CID 88965361) is 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde?
The canonical SMILES for 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde is O=Cc1ccc(OCCc2ccc(F)cc2)c(OC(c2ccccc2)C2CCCCC2)c1.
What is the InChIKey of 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde?
The InChIKey is KDEDPXCEVGLKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO3/c29-25-14-11-21(12-15-25)17-18-31-26-16-13-22(20-30)19-27(26)32-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-4,7-8,11-16,19-20,24,28H,2,5-6,9-10,17-18H2.
What are the key properties of 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde?
3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde has a molecular weight of 432.54 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(phenyl)methoxy]-4-[2-(4-fluorophenyl)ethoxy]benzaldehyde is sourced from PubChem (CID 88965361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).