5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane

C22H34F2O3 — CID 143889321

IUPAC5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane
SMILESCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CO2)CC1
InChIInChI=1S/C22H34F2O3/c1-3-4-15-5-8-17(9-6-15)18-10-7-16(13-26-18)14-27-20-12-11-19(25-2)21(23)22(20)24/h15-18H,3-14H2,1-2H3
InChIKeyWHVFMRNQFBOTTC-UHFFFAOYSA-N
MW384.51 g/mol
LogP6.21
Rot. Bonds7

About 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane

5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane (PubChem CID 143889321) has the molecular formula C22H34F2O3 and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane.

Molecular Properties

Compound Name5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane
PubChem CID143889321
Molecular FormulaC22H34F2O3
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane
SMILESCCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CO2)CC1
InChIInChI=1S/C22H34F2O3/c1-3-4-15-5-8-17(9-6-15)18-10-7-16(13-26-18)14-27-20-12-11-19(25-2)21(23)22(20)24/h15-18H,3-14H2,1-2H3
InChIKeyWHVFMRNQFBOTTC-UHFFFAOYSA-N
XLogP6.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane with MolForge

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Related Compounds

2-(4-But-3-enylcyclohexyl)-5-[(4-ethoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)oxymethyl]oxane
CID 117749903
5-[[4-(4-Butoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]-2-propyloxane
CID 117749921
2-Butyl-5-[[4-(2,3-difluoro-6-methyl-4-propoxycyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]oxane
CID 117749948
5-[Difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 121476367
5-[Difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane
CID 121478635
5-(4-Ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
CID 137398085
2-(4-Cyclohexylcyclohexyl)-5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]oxane
CID 137537889
1-Butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene
CID 142342619
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-ethylcyclohexyl)oxane
CID 143889232
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane
CID 143889251
2-Butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane?
The IUPAC name of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane (CID 143889321) is 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane.
What is the SMILES notation for 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane?
The canonical SMILES for 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane is CCCC1CCC(C2CCC(COC3=C(F)C(F)=C(OC)CC3)CO2)CC1.
What is the InChIKey of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane?
The InChIKey is WHVFMRNQFBOTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2O3/c1-3-4-15-5-8-17(9-6-15)18-10-7-16(13-26-18)14-27-20-12-11-19(25-2)21(23)22(20)24/h15-18H,3-14H2,1-2H3.
What are the key properties of 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane?
5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane has a molecular weight of 384.51 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-propylcyclohexyl)oxane is sourced from PubChem (CID 143889321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).