4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde

C22H23F3O3 — CID 130282022

IUPAC4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde
SMILESCCOc1ccc(-c2ccc(OCC3CCC(C=O)CC3)c(F)c2F)c(F)c1
InChIInChI=1S/C22H23F3O3/c1-2-27-16-7-8-17(19(23)11-16)18-9-10-20(22(25)21(18)24)28-13-15-5-3-14(12-26)4-6-15/h7-12,14-15H,2-6,13H2,1H3
InChIKeyNRXBSBOCSNJDPE-UHFFFAOYSA-N
MW392.42 g/mol
LogP5.55
Rot. Bonds7

About 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde

4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde (PubChem CID 130282022) has the molecular formula C22H23F3O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde
PubChem CID130282022
Molecular FormulaC22H23F3O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde
SMILESCCOc1ccc(-c2ccc(OCC3CCC(C=O)CC3)c(F)c2F)c(F)c1
InChIInChI=1S/C22H23F3O3/c1-2-27-16-7-8-17(19(23)11-16)18-9-10-20(22(25)21(18)24)28-13-15-5-3-14(12-26)4-6-15/h7-12,14-15H,2-6,13H2,1H3
InChIKeyNRXBSBOCSNJDPE-UHFFFAOYSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.55
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-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412
1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)benzene
CID 118191513
1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123582107
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal
CID 134273661
2-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967587
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440427
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate
CID 157405006
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde (CID 130282022) is 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde is CCOc1ccc(-c2ccc(OCC3CCC(C=O)CC3)c(F)c2F)c(F)c1.
What is the InChIKey of 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is NRXBSBOCSNJDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O3/c1-2-27-16-7-8-17(19(23)11-16)18-9-10-20(22(25)21(18)24)28-13-15-5-3-14(12-26)4-6-15/h7-12,14-15H,2-6,13H2,1H3.
What are the key properties of 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde?
4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 392.42 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 130282022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).