2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane

C25H40F2O3 — CID 143889742

IUPAC2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane
SMILESC=CC1CCC(COC2=CC=C(/C(C)=C(F)/C(F)=C(\C)OC)CC2)OC1.CC.CC
InChIInChI=1S/C21H28F2O3.2C2H6/c1-5-16-6-9-19(25-12-16)13-26-18-10-7-17(8-11-18)14(2)20(22)21(23)15(3)24-4;2*1-2/h5,7,10,16,19H,1,6,8-9,11-13H2,2-4H3;2*1-2H3/b20-14-,21-15-;;
InChIKeyYDGRBADAUZFFNA-XXKNHXLZSA-N
MW426.59 g/mol
LogP7.73
Rot. Bonds7

About 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane

2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane (PubChem CID 143889742) has the molecular formula C25H40F2O3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane.

Molecular Properties

Compound Name2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane
PubChem CID143889742
Molecular FormulaC25H40F2O3
Molecular Weight426.59 g/mol
Exact Mass426.29
IUPAC Name2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane
SMILESC=CC1CCC(COC2=CC=C(/C(C)=C(F)/C(F)=C(\C)OC)CC2)OC1.CC.CC
InChIInChI=1S/C21H28F2O3.2C2H6/c1-5-16-6-9-19(25-12-16)13-26-18-10-7-17(8-11-18)14(2)20(22)21(23)15(3)24-4;2*1-2/h5,7,10,16,19H,1,6,8-9,11-13H2,2-4H3;2*1-2H3/b20-14-,21-15-;;
InChIKeyYDGRBADAUZFFNA-XXKNHXLZSA-N
XLogP7.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane with MolForge

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Related Compounds

2-[Difluoro-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-5-methyloxane
CID 143646705
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
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-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
5-ethyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
CID 143889311
2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane
CID 143889313
2-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-ethyloxane
CID 143889428
2-but-3-enyl-5-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
CID 143889504
5-but-3-enyl-2-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]oxane
CID 143889563

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane?
The IUPAC name of 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane (CID 143889742) is 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane.
What is the SMILES notation for 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane?
The canonical SMILES for 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane is C=CC1CCC(COC2=CC=C(/C(C)=C(F)/C(F)=C(\C)OC)CC2)OC1.CC.CC.
What is the InChIKey of 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane?
The InChIKey is YDGRBADAUZFFNA-XXKNHXLZSA-N. The full InChI is InChI=1S/C21H28F2O3.2C2H6/c1-5-16-6-9-19(25-12-16)13-26-18-10-7-17(8-11-18)14(2)20(22)21(23)15(3)24-4;2*1-2/h5,7,10,16,19H,1,6,8-9,11-13H2,2-4H3;2*1-2H3/b20-14-,21-15-;;.
What are the key properties of 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane?
2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane has a molecular weight of 426.59 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-ethenyloxane;ethane is sourced from PubChem (CID 143889742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).