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

C21H28F2O3 — CID 143889297

IUPAC5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane
SMILESCCC1CCC(OCC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1
InChIInChI=1S/C21H28F2O3/c1-3-16-8-9-17(13-26-16)25-12-14-4-6-15(7-5-14)18-10-11-19(24-2)21(23)20(18)22/h4,6,16-17H,3,5,7-13H2,1-2H3
InChIKeyGOYSTHMLMXVEHW-UHFFFAOYSA-N
MW366.45 g/mol
LogP5.45
Rot. Bonds6

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

5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane (PubChem CID 143889297) has the molecular formula C21H28F2O3 and a molecular weight of 366.45 g/mol. Its IUPAC name is 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane.

Molecular Properties

Compound Name5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane
PubChem CID143889297
Molecular FormulaC21H28F2O3
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane
SMILESCCC1CCC(OCC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1
InChIInChI=1S/C21H28F2O3/c1-3-16-8-9-17(13-26-16)25-12-14-4-6-15(7-5-14)18-10-11-19(24-2)21(23)20(18)22/h4,6,16-17H,3,5,7-13H2,1-2H3
InChIKeyGOYSTHMLMXVEHW-UHFFFAOYSA-N
XLogP5.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Difluoro-2-[2-(4-methylcyclohex-3-en-1-yl)oxyethoxymethyl]cyclohexene
CID 69626908
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane
CID 143889248
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethenyloxane
CID 143889307
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane
CID 143889593
5-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane
CID 143889667
(2E,3Z)-2-ethylidene-3-(2-fluoroethylidene)-6-propyloxane
CID 144232410
(3E)-3-[2-(difluoromethoxy)prop-2-enylidene]-5-fluoro-2-methyl-4-methylidene-6-propyloxane
CID 177207236
1-Cyclohexa-1,3-dien-1-yl-2,5-diethoxy-3,4,5,6-tetrafluorocyclohexa-1,3-diene
CID 177718800
2-But-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane
CID 143889239
5-[[4-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane
CID 143889426
2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane
CID 143889465
5-[(2E,4E,6Z,8Z)-7,8-difluoro-9-methoxy-2,5,6-trimethyldeca-2,4,6,8-tetraenoxy]-2-propyloxane
CID 143889617

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane?
The IUPAC name of 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane (CID 143889297) is 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane.
What is the SMILES notation for 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane?
The canonical SMILES for 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane is CCC1CCC(OCC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1.
What is the InChIKey of 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane?
The InChIKey is GOYSTHMLMXVEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O3/c1-3-16-8-9-17(13-26-16)25-12-14-4-6-15(7-5-14)18-10-11-19(24-2)21(23)20(18)22/h4,6,16-17H,3,5,7-13H2,1-2H3.
What are the key properties of 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane?
5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane has a molecular weight of 366.45 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane is sourced from PubChem (CID 143889297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).