5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane

C21H32F2O3 — CID 143889667

IUPAC5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane
SMILESC=CC1CCC(OCC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CO1
InChIInChI=1S/C21H32F2O3/c1-5-16-8-9-17(13-26-16)25-12-14(2)6-7-15(3)18-10-11-19(24-4)21(23)20(18)22/h5,14-17H,1,6-13H2,2-4H3
InChIKeyUZIANYFBPUFHLR-UHFFFAOYSA-N
MW370.48 g/mol
LogP5.63
Rot. Bonds9

About 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane

5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane (PubChem CID 143889667) has the molecular formula C21H32F2O3 and a molecular weight of 370.48 g/mol. Its IUPAC name is 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane.

Molecular Properties

Compound Name5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane
PubChem CID143889667
Molecular FormulaC21H32F2O3
Molecular Weight370.48 g/mol
Exact Mass370.23
IUPAC Name5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane
SMILESC=CC1CCC(OCC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CO1
InChIInChI=1S/C21H32F2O3/c1-5-16-8-9-17(13-26-16)25-12-14(2)6-7-15(3)18-10-11-19(24-4)21(23)20(18)22/h5,14-17H,1,6-13H2,2-4H3
InChIKeyUZIANYFBPUFHLR-UHFFFAOYSA-N
XLogP5.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane with MolForge

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Related Compounds

3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene
CID 88953622
2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene
CID 88953658
2-[(4S)-5,6-difluoro-4-pent-4-enoxycyclohexa-1,5-dien-1-yl]-6-[2-[(1S)-3-fluoro-4-methylcyclohexa-2,4-dien-1-yl]ethyl]oxepane
CID 89986337
2-(4-But-3-enylcyclohexyl)-5-[(4-ethoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)methoxy]oxane
CID 117749938
2-[4-[4-(4-Ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane
CID 130281457
(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene
CID 143810784
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-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
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane
CID 143889248
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane?
The IUPAC name of 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane (CID 143889667) is 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane.
What is the SMILES notation for 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane?
The canonical SMILES for 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane is C=CC1CCC(OCC(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)-2-methylhexoxy]-2-ethenyloxane?
The InChIKey is UZIANYFBPUFHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O3/c1-5-16-8-9-17(13-26-16)25-12-14(2)6-7-15(3)18-10-11-19(24-4)21(23)20(18)22/h5,14-17H,1,6-13H2,2-4H3.
What are the key properties of 5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane?
5-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane has a molecular weight of 370.48 g/mol, XLogP of 5.63, 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)-2-methylhexoxy]-2-ethenyloxane is sourced from PubChem (CID 143889667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).