1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene

C16H18F2O2 — CID 145339808

IUPAC1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene
SMILESC=C(/C=C\C(=C)COc1ccc(OC)c(F)c1F)CC
InChIInChI=1S/C16H18F2O2/c1-5-11(2)6-7-12(3)10-20-14-9-8-13(19-4)15(17)16(14)18/h6-9H,2-3,5,10H2,1,4H3/b7-6-
InChIKeyICTHRMBRQQUSHW-SREVYHEPSA-N
MW280.31 g/mol
LogP4.43
Rot. Bonds7

About 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene

1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene (PubChem CID 145339808) has the molecular formula C16H18F2O2 and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene
PubChem CID145339808
Molecular FormulaC16H18F2O2
Molecular Weight280.31 g/mol
Exact Mass280.13
IUPAC Name1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene
SMILESC=C(/C=C\C(=C)COc1ccc(OC)c(F)c1F)CC
InChIInChI=1S/C16H18F2O2/c1-5-11(2)6-7-12(3)10-20-14-9-8-13(19-4)15(17)16(14)18/h6-9H,2-3,5,10H2,1,4H3/b7-6-
InChIKeyICTHRMBRQQUSHW-SREVYHEPSA-N
XLogP4.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene (CID 145339808) is 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene is C=C(/C=C\C(=C)COc1ccc(OC)c(F)c1F)CC.
What is the InChIKey of 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene?
The InChIKey is ICTHRMBRQQUSHW-SREVYHEPSA-N. The full InChI is InChI=1S/C16H18F2O2/c1-5-11(2)6-7-12(3)10-20-14-9-8-13(19-4)15(17)16(14)18/h6-9H,2-3,5,10H2,1,4H3/b7-6-.
What are the key properties of 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene?
1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene has a molecular weight of 280.31 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2,5-dimethylidenehept-3-enoxy]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 145339808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).