[(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene

C25H34F2OS — CID 142267506

IUPAC[(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene
SMILESCC/C=C(\C=C/C(C)CC)OC/C(C)=C/C(=C(\SC)C(C)(F)F)c1ccccc1
InChIInChI=1S/C25H34F2OS/c1-7-12-22(16-15-19(3)8-2)28-18-20(4)17-23(21-13-10-9-11-14-21)24(29-6)25(5,26)27/h9-17,19H,7-8,18H2,1-6H3/b16-15-,20-17+,22-12+,24-23+
InChIKeyLKRWDARPCVRTND-QFKCDNNISA-N
MW420.61 g/mol
LogP8.27
Rot. Bonds11

About [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene

[(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene (PubChem CID 142267506) has the molecular formula C25H34F2OS and a molecular weight of 420.61 g/mol. Its IUPAC name is [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene.

Molecular Properties

Compound Name[(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene
PubChem CID142267506
Molecular FormulaC25H34F2OS
Molecular Weight420.61 g/mol
Exact Mass420.23
IUPAC Name[(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene
SMILESCC/C=C(\C=C/C(C)CC)OC/C(C)=C/C(=C(\SC)C(C)(F)F)c1ccccc1
InChIInChI=1S/C25H34F2OS/c1-7-12-22(16-15-19(3)8-2)28-18-20(4)17-23(21-13-10-9-11-14-21)24(29-6)25(5,26)27/h9-17,19H,7-8,18H2,1-6H3/b16-15-,20-17+,22-12+,24-23+
InChIKeyLKRWDARPCVRTND-QFKCDNNISA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 143875166
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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene?
The IUPAC name of [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene (CID 142267506) is [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene.
What is the SMILES notation for [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene?
The canonical SMILES for [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene is CC/C=C(\C=C/C(C)CC)OC/C(C)=C/C(=C(\SC)C(C)(F)F)c1ccccc1.
What is the InChIKey of [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene?
The InChIKey is LKRWDARPCVRTND-QFKCDNNISA-N. The full InChI is InChI=1S/C25H34F2OS/c1-7-12-22(16-15-19(3)8-2)28-18-20(4)17-23(21-13-10-9-11-14-21)24(29-6)25(5,26)27/h9-17,19H,7-8,18H2,1-6H3/b16-15-,20-17+,22-12+,24-23+.
What are the key properties of [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene?
[(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene has a molecular weight of 420.61 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene is sourced from PubChem (CID 142267506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).