1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one

C19H18F9IO2 — CID 102357857

IUPAC1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H18F9IO2/c1-2-15(30)12-6-8-14(9-7-12)31-10-4-3-5-13(29)11-16(20,21)17(22,23)18(24,25)19(26,27)28/h6-9,11H,2-5,10H2,1H3/b13-11+
InChIKeyJSAQPGAQXGWDJJ-ACCUITESSA-N
MW576.24 g/mol
LogP7.62
Rot. Bonds11

About 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one

1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one (PubChem CID 102357857) has the molecular formula C19H18F9IO2 and a molecular weight of 576.24 g/mol. Its IUPAC name is 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one
PubChem CID102357857
Molecular FormulaC19H18F9IO2
Molecular Weight576.24 g/mol
Exact Mass576.02
IUPAC Name1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H18F9IO2/c1-2-15(30)12-6-8-14(9-7-12)31-10-4-3-5-13(29)11-16(20,21)17(22,23)18(24,25)19(26,27)28/h6-9,11H,2-5,10H2,1H3/b13-11+
InChIKeyJSAQPGAQXGWDJJ-ACCUITESSA-N
XLogP7.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.24
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one with MolForge

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Related Compounds

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CID 150184402
(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene
CID 11093095
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107
3-(4-propanoylphenoxy)propanoic acid
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1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
CID 112687937
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
8,8,9,9,10,10,11,11,12,12,12-undecafluoro-6-iodododec-6-en-1-ol
CID 153324036
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
2-amino-4-(4-propanoylphenoxy)but-1-en-1-one
CID 176536189
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one (CID 102357857) is 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one?
The InChIKey is JSAQPGAQXGWDJJ-ACCUITESSA-N. The full InChI is InChI=1S/C19H18F9IO2/c1-2-15(30)12-6-8-14(9-7-12)31-10-4-3-5-13(29)11-16(20,21)17(22,23)18(24,25)19(26,27)28/h6-9,11H,2-5,10H2,1H3/b13-11+.
What are the key properties of 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one?
1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one has a molecular weight of 576.24 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-7,7,8,8,9,9,10,10,10-nonafluoro-5-iododec-5-enoxy]phenyl]propan-1-one is sourced from PubChem (CID 102357857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).