5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane

C22H34F2O2 — CID 137398085

IUPAC5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
SMILESCCCC1CCC(C2CCC(C3=CC=C(OCC)C(F)C3F)CO2)CC1
InChIInChI=1S/C22H34F2O2/c1-3-5-15-6-8-16(9-7-15)19-12-10-17(14-26-19)18-11-13-20(25-4-2)22(24)21(18)23/h11,13,15-17,19,21-22H,3-10,12,14H2,1-2H3
InChIKeyQWVVJGKJUJDUQX-UHFFFAOYSA-N
MW368.51 g/mol
LogP5.92
Rot. Bonds6

About 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane

5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane (PubChem CID 137398085) has the molecular formula C22H34F2O2 and a molecular weight of 368.51 g/mol. Its IUPAC name is 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane.

Molecular Properties

Compound Name5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
PubChem CID137398085
Molecular FormulaC22H34F2O2
Molecular Weight368.51 g/mol
Exact Mass368.25
IUPAC Name5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
SMILESCCCC1CCC(C2CCC(C3=CC=C(OCC)C(F)C3F)CO2)CC1
InChIInChI=1S/C22H34F2O2/c1-3-5-15-6-8-16(9-7-15)19-12-10-17(14-26-19)18-11-13-20(25-4-2)22(24)21(18)23/h11,13,15-17,19,21-22H,3-10,12,14H2,1-2H3
InChIKeyQWVVJGKJUJDUQX-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane?
The IUPAC name of 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane (CID 137398085) is 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane.
What is the SMILES notation for 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane?
The canonical SMILES for 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane is CCCC1CCC(C2CCC(C3=CC=C(OCC)C(F)C3F)CO2)CC1.
What is the InChIKey of 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane?
The InChIKey is QWVVJGKJUJDUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2O2/c1-3-5-15-6-8-16(9-7-15)19-12-10-17(14-26-19)18-11-13-20(25-4-2)22(24)21(18)23/h11,13,15-17,19,21-22H,3-10,12,14H2,1-2H3.
What are the key properties of 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane?
5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane has a molecular weight of 368.51 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane is sourced from PubChem (CID 137398085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).