1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene

C25H33F3O — CID 143875314

IUPAC1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene
SMILESC=C(/C=C(/F)C(=C)C(C)CCC(C)CCc1ccc(/C=C/C)c(F)c1F)OCC
InChIInChI=1S/C25H33F3O/c1-7-9-21-14-15-22(25(28)24(21)27)13-11-17(3)10-12-18(4)20(6)23(26)16-19(5)29-8-2/h7,9,14-18H,5-6,8,10-13H2,1-4H3/b9-7+,23-16+
InChIKeyAPCSNWLAHALZDG-IRGIJXAPSA-N
MW406.53 g/mol
LogP7.94
Rot. Bonds12

About 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene

1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene (PubChem CID 143875314) has the molecular formula C25H33F3O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene
PubChem CID143875314
Molecular FormulaC25H33F3O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene
SMILESC=C(/C=C(/F)C(=C)C(C)CCC(C)CCc1ccc(/C=C/C)c(F)c1F)OCC
InChIInChI=1S/C25H33F3O/c1-7-9-21-14-15-22(25(28)24(21)27)13-11-17(3)10-12-18(4)20(6)23(26)16-19(5)29-8-2/h7,9,14-18H,5-6,8,10-13H2,1-4H3/b9-7+,23-16+
InChIKeyAPCSNWLAHALZDG-IRGIJXAPSA-N
XLogP7.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-ethoxy-2-fluoroprop-1-enyl]-4-phenylbenzene
CID 134907901
2-[(E)-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxolane
CID 102129461
[1-(Trifluoromethyl)vinyl](3-phenylallyl) ether
CID 102282204
[(E)-4-[(E)-but-2-enoxy]-5,5,5-trifluoropent-3-enyl]benzene
CID 134879406
1-(4-Ethoxy-3-methylidenepent-4-en-2-yl)-4-fluorobenzene
CID 135014642
[(Z)-3-fluoro-4-methoxyhex-2-en-2-yl]benzene
CID 166438480
[(Z)-3-fluoro-4-methoxyhept-2-en-2-yl]benzene
CID 166442108
2-[(E)-2-(2,4-difluorophenyl)-2-(4-methylphenyl)ethenyl]oxolane
CID 176436326
1-[(Z)-3-ethoxy-2-fluoroprop-1-enyl]-4-phenylbenzene
CID 101020501
1-Fluoro-3-(3-fluorophenyl)-6-propoxy-6-(4-propylcyclohexyl)cyclohexa-1,4-diene
CID 17785567
1-fluoro-4-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]phenyl]benzene
CID 19097884
1-fluoro-4-[2-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]ethyl]benzene
CID 19097885

Frequently Asked Questions

What is the IUPAC name of 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene?
The IUPAC name of 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene (CID 143875314) is 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene is C=C(/C=C(/F)C(=C)C(C)CCC(C)CCc1ccc(/C=C/C)c(F)c1F)OCC.
What is the InChIKey of 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene?
The InChIKey is APCSNWLAHALZDG-IRGIJXAPSA-N. The full InChI is InChI=1S/C25H33F3O/c1-7-9-21-14-15-22(25(28)24(21)27)13-11-17(3)10-12-18(4)20(6)23(26)16-19(5)29-8-2/h7,9,14-18H,5-6,8,10-13H2,1-4H3/b9-7+,23-16+.
What are the key properties of 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene?
1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene has a molecular weight of 406.53 g/mol, XLogP of 7.94, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8E)-10-ethoxy-8-fluoro-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 143875314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).