6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene

C23H36F2O2 — CID 134447724

IUPAC6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene
SMILESCCOC1CC=C(OCC2CCC(C3CCC(CC)CC3)CC2)C(F)=C1F
InChIInChI=1S/C23H36F2O2/c1-3-16-5-9-18(10-6-16)19-11-7-17(8-12-19)15-27-21-14-13-20(26-4-2)22(24)23(21)25/h14,16-20H,3-13,15H2,1-2H3
InChIKeyPBVYVEWCSFRSJQ-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.87
Rot. Bonds7

About 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene

6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene (PubChem CID 134447724) has the molecular formula C23H36F2O2 and a molecular weight of 382.54 g/mol. Its IUPAC name is 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene
PubChem CID134447724
Molecular FormulaC23H36F2O2
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene
SMILESCCOC1CC=C(OCC2CCC(C3CCC(CC)CC3)CC2)C(F)=C1F
InChIInChI=1S/C23H36F2O2/c1-3-16-5-9-18(10-6-16)19-11-7-17(8-12-19)15-27-21-14-13-20(26-4-2)22(24)23(21)25/h14,16-20H,3-13,15H2,1-2H3
InChIKeyPBVYVEWCSFRSJQ-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene?
The IUPAC name of 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene (CID 134447724) is 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene?
The canonical SMILES for 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene is CCOC1CC=C(OCC2CCC(C3CCC(CC)CC3)CC2)C(F)=C1F.
What is the InChIKey of 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene?
The InChIKey is PBVYVEWCSFRSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O2/c1-3-16-5-9-18(10-6-16)19-11-7-17(8-12-19)15-27-21-14-13-20(26-4-2)22(24)23(21)25/h14,16-20H,3-13,15H2,1-2H3.
What are the key properties of 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene?
6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene has a molecular weight of 382.54 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 134447724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).