2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine

C23H31F2NO3S — CID 166655335

IUPAC2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine
SMILES[H]/N=C(\CCC)C(C)(C)S(=O)(=O)Cc1cc(O/C(CCC)=C(F)/C=C\C=C)ccc1F
InChIInChI=1S/C23H31F2NO3S/c1-6-9-12-20(25)21(10-7-2)29-18-13-14-19(24)17(15-18)16-30(27,28)23(4,5)22(26)11-8-3/h6,9,12-15,26H,1,7-8,10-11,16H2,2-5H3/b12-9-,21-20-,26-22+
InChIKeyXXGGFRACQXYELP-CUBUKGRESA-N
MW439.57 g/mol
LogP6.44
Rot. Bonds12

About 2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine

2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine (PubChem CID 166655335) has the molecular formula C23H31F2NO3S and a molecular weight of 439.57 g/mol. Its IUPAC name is 2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine.

Molecular Properties

Compound Name2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine
PubChem CID166655335
Molecular FormulaC23H31F2NO3S
Molecular Weight439.57 g/mol
Exact Mass439.20
IUPAC Name2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine
SMILES[H]/N=C(\CCC)C(C)(C)S(=O)(=O)Cc1cc(O/C(CCC)=C(F)/C=C\C=C)ccc1F
InChIInChI=1S/C23H31F2NO3S/c1-6-9-12-20(25)21(10-7-2)29-18-13-14-19(24)17(15-18)16-30(27,28)23(4,5)22(26)11-8-3/h6,9,12-15,26H,1,7-8,10-11,16H2,2-5H3/b12-9-,21-20-,26-22+
InChIKeyXXGGFRACQXYELP-CUBUKGRESA-N
XLogP6.44
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 56.44
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-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine?
The IUPAC name of 2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine (CID 166655335) is 2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine.
What is the SMILES notation for 2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine?
The canonical SMILES for 2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine is [H]/N=C(\CCC)C(C)(C)S(=O)(=O)Cc1cc(O/C(CCC)=C(F)/C=C\C=C)ccc1F.
What is the InChIKey of 2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine?
The InChIKey is XXGGFRACQXYELP-CUBUKGRESA-N. The full InChI is InChI=1S/C23H31F2NO3S/c1-6-9-12-20(25)21(10-7-2)29-18-13-14-19(24)17(15-18)16-30(27,28)23(4,5)22(26)11-8-3/h6,9,12-15,26H,1,7-8,10-11,16H2,2-5H3/b12-9-,21-20-,26-22+.
What are the key properties of 2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine?
2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine has a molecular weight of 439.57 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine is sourced from PubChem (CID 166655335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).