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

C21H34F2O3 — CID 143889428

IUPAC2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane
SMILESCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1
InChIInChI=1S/C21H34F2O3/c1-5-16-8-9-17(26-12-16)13-25-15(3)7-6-14(2)18-10-11-19(24-4)21(23)20(18)22/h14-17H,5-13H2,1-4H3
InChIKeyMDLKORWTUBRBLE-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.86
Rot. Bonds9

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

2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane (PubChem CID 143889428) has the molecular formula C21H34F2O3 and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane.

Molecular Properties

Compound Name2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane
PubChem CID143889428
Molecular FormulaC21H34F2O3
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane
SMILESCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1
InChIInChI=1S/C21H34F2O3/c1-5-16-8-9-17(26-12-16)13-25-15(3)7-6-14(2)18-10-11-19(24-4)21(23)20(18)22/h14-17H,5-13H2,1-4H3
InChIKeyMDLKORWTUBRBLE-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

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

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Related Compounds

7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
CID 90128196
8-fluoro-2,6,7-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
CID 124005308
2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane
CID 143889224
5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
5-butyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
CID 143889244
2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane
CID 143889250
2-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]cyclohexyl]-5-propyloxane
CID 143889251
5-but-3-enyl-2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889258
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
CID 143889260
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]-5-(4-ethylcyclohexyl)oxane
CID 143889275
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-propyloxane
CID 143889283
2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-propyloxane
CID 143889291

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane?
The IUPAC name of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane (CID 143889428) is 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane.
What is the SMILES notation for 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane?
The canonical SMILES for 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane is CCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1.
What is the InChIKey of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane?
The InChIKey is MDLKORWTUBRBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O3/c1-5-16-8-9-17(26-12-16)13-25-15(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 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane?
2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-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 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane is sourced from PubChem (CID 143889428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).