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

C22H28F4O2 — CID 143875352

IUPAC1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(OC)c(F)c1F
InChIInChI=1S/C22H28F4O2/c1-13(8-10-17-11-12-18(28-6)22(26)21(17)25)7-9-14(2)15(3)19(23)20(24)16(4)27-5/h11-14H,3-4,7-10H2,1-2,5-6H3/b20-19-
InChIKeyIGFFCAUAHXOYAA-VXPUYCOJSA-N
MW400.46 g/mol
LogP6.83
Rot. Bonds11

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

1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 143875352) has the molecular formula C22H28F4O2 and a molecular weight of 400.46 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-methoxybenzene.

Molecular Properties

Compound Name1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene
PubChem CID143875352
Molecular FormulaC22H28F4O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(OC)c(F)c1F
InChIInChI=1S/C22H28F4O2/c1-13(8-10-17-11-12-18(28-6)22(26)21(17)25)7-9-14(2)15(3)19(23)20(24)16(4)27-5/h11-14H,3-4,7-10H2,1-2,5-6H3/b20-19-
InChIKeyIGFFCAUAHXOYAA-VXPUYCOJSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 56.83
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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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-methoxybenzene?
The IUPAC name of 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene (CID 143875352) is 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene.
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-methoxybenzene?
The canonical SMILES for 1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene is C=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(OC)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-methoxybenzene?
The InChIKey is IGFFCAUAHXOYAA-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H28F4O2/c1-13(8-10-17-11-12-18(28-6)22(26)21(17)25)7-9-14(2)15(3)19(23)20(24)16(4)27-5/h11-14H,3-4,7-10H2,1-2,5-6H3/b20-19-.
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-methoxybenzene?
1-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 400.46 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 2 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-methoxybenzene is sourced from PubChem (CID 143875352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).