1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene

C26H40F2O2 — CID 19793022

IUPAC1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene
SMILESCCCCOc1ccc(OCC2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F
InChIInChI=1S/C26H40F2O2/c1-3-5-17-29-23-15-16-24(26(28)25(23)27)30-18-20-9-13-22(14-10-20)21-11-7-19(6-4-2)8-12-21/h15-16,19-22H,3-14,17-18H2,1-2H3
InChIKeyDJRKHODGCWXUQY-UHFFFAOYSA-N
MW422.60 g/mol
LogP7.94
Rot. Bonds10

About 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene

1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene (PubChem CID 19793022) has the molecular formula C26H40F2O2 and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene
PubChem CID19793022
Molecular FormulaC26H40F2O2
Molecular Weight422.60 g/mol
Exact Mass422.30
IUPAC Name1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene
SMILESCCCCOc1ccc(OCC2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F
InChIInChI=1S/C26H40F2O2/c1-3-5-17-29-23-15-16-24(26(28)25(23)27)30-18-20-9-13-22(14-10-20)21-11-7-19(6-4-2)8-12-21/h15-16,19-22H,3-14,17-18H2,1-2H3
InChIKeyDJRKHODGCWXUQY-UHFFFAOYSA-N
XLogP7.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene (CID 19793022) is 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene is CCCCOc1ccc(OCC2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene?
The InChIKey is DJRKHODGCWXUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F2O2/c1-3-5-17-29-23-15-16-24(26(28)25(23)27)30-18-20-9-13-22(14-10-20)21-11-7-19(6-4-2)8-12-21/h15-16,19-22H,3-14,17-18H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene?
1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene has a molecular weight of 422.60 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]benzene is sourced from PubChem (CID 19793022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).