5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane

C21H34F2O3 — CID 143889489

IUPAC5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane
SMILESCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CO1
InChIInChI=1S/C21H34F2O3/c1-5-17-9-8-16(13-26-17)12-25-15(3)7-6-14(2)18-10-11-19(24-4)21(23)20(18)22/h14-17H,5-13H2,1-4H3
InChIKeyVRZNNGCMMSETHK-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.86
Rot. Bonds9

About 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane

5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane (PubChem CID 143889489) has the molecular formula C21H34F2O3 and a molecular weight of 372.50 g/mol. Its IUPAC name is 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane.

Molecular Properties

Compound Name5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane
PubChem CID143889489
Molecular FormulaC21H34F2O3
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane
SMILESCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CO1
InChIInChI=1S/C21H34F2O3/c1-5-17-9-8-16(13-26-17)12-25-15(3)7-6-14(2)18-10-11-19(24-4)21(23)20(18)22/h14-17H,5-13H2,1-4H3
InChIKeyVRZNNGCMMSETHK-UHFFFAOYSA-N
XLogP5.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
CID 90128196
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-[(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane
CID 121476212
5-[(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2-propyloxane
CID 121476216
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
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
CID 143889260
2-ethenyl-5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889269

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane?
The IUPAC name of 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane (CID 143889489) is 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane.
What is the SMILES notation for 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane?
The canonical SMILES for 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane is CCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CO1.
What is the InChIKey of 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane?
The InChIKey is VRZNNGCMMSETHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O3/c1-5-17-9-8-16(13-26-17)12-25-15(3)7-6-14(2)18-10-11-19(24-4)21(23)20(18)22/h14-17H,5-13H2,1-4H3.
What are the key properties of 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane?
5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane has a molecular weight of 372.50 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-2-ethyloxane is sourced from PubChem (CID 143889489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).