2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine

C24H32F3NO3S — CID 145351100

IUPAC2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine
SMILES[H]/N=C(\CCC)C(C)(C)S(=O)(=O)Cc1cc(O/C(CCC)=C(F)/C=C(/F)C=C)ccc1CF
InChIInChI=1S/C24H32F3NO3S/c1-6-9-22(21(27)14-19(26)8-3)31-20-12-11-17(15-25)18(13-20)16-32(29,30)24(4,5)23(28)10-7-2/h8,11-14,28H,3,6-7,9-10,15-16H2,1-2,4-5H3/b19-14+,22-21-,28-23+
InChIKeyOXOVTGVEQIYWHE-YDXJFMOGSA-N
MW471.59 g/mol
LogP7.07
Rot. Bonds13

About 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine

2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine (PubChem CID 145351100) has the molecular formula C24H32F3NO3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine.

Molecular Properties

Compound Name2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine
PubChem CID145351100
Molecular FormulaC24H32F3NO3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine
SMILES[H]/N=C(\CCC)C(C)(C)S(=O)(=O)Cc1cc(O/C(CCC)=C(F)/C=C(/F)C=C)ccc1CF
InChIInChI=1S/C24H32F3NO3S/c1-6-9-22(21(27)14-19(26)8-3)31-20-12-11-17(15-25)18(13-20)16-32(29,30)24(4,5)23(28)10-7-2/h8,11-14,28H,3,6-7,9-10,15-16H2,1-2,4-5H3/b19-14+,22-21-,28-23+
InChIKeyOXOVTGVEQIYWHE-YDXJFMOGSA-N
XLogP7.07
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine?
The IUPAC name of 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine (CID 145351100) is 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine.
What is the SMILES notation for 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine?
The canonical SMILES for 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine is [H]/N=C(\CCC)C(C)(C)S(=O)(=O)Cc1cc(O/C(CCC)=C(F)/C=C(/F)C=C)ccc1CF.
What is the InChIKey of 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine?
The InChIKey is OXOVTGVEQIYWHE-YDXJFMOGSA-N. The full InChI is InChI=1S/C24H32F3NO3S/c1-6-9-22(21(27)14-19(26)8-3)31-20-12-11-17(15-25)18(13-20)16-32(29,30)24(4,5)23(28)10-7-2/h8,11-14,28H,3,6-7,9-10,15-16H2,1-2,4-5H3/b19-14+,22-21-,28-23+.
What are the key properties of 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine?
2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine has a molecular weight of 471.59 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine is sourced from PubChem (CID 145351100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).