1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene

C22H28F4O — CID 143875032

IUPAC1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(C)c(F)c1F
InChIInChI=1S/C22H28F4O/c1-13(8-11-18-12-10-15(3)19(23)22(18)26)7-9-14(2)16(4)20(24)21(25)17(5)27-6/h10,12-14H,4-5,7-9,11H2,1-3,6H3/b21-20-
InChIKeySOZCENODOMCDHI-MRCUWXFGSA-N
MW384.46 g/mol
LogP7.13
Rot. Bonds10

About 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene

1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene (PubChem CID 143875032) has the molecular formula C22H28F4O and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene
PubChem CID143875032
Molecular FormulaC22H28F4O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(C)c(F)c1F
InChIInChI=1S/C22H28F4O/c1-13(8-11-18-12-10-15(3)19(23)22(18)26)7-9-14(2)16(4)20(24)21(25)17(5)27-6/h10,12-14H,4-5,7-9,11H2,1-3,6H3/b21-20-
InChIKeySOZCENODOMCDHI-MRCUWXFGSA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 57.13
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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Frequently Asked Questions

What is the IUPAC name of 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene (CID 143875032) is 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene is C=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(C)c(F)c1F.
What is the InChIKey of 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is SOZCENODOMCDHI-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H28F4O/c1-13(8-11-18-12-10-15(3)19(23)22(18)26)7-9-14(2)16(4)20(24)21(25)17(5)27-6/h10,12-14H,4-5,7-9,11H2,1-3,6H3/b21-20-.
What are the key properties of 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene?
1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 384.46 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 143875032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).