3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one

C17H18F2N2O2 — CID 163505399

IUPAC3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
SMILESC=CCC(F)(C=C)c1ccc(F)c(/N=N/C(C(C)=O)=C(C)O)c1
InChIInChI=1S/C17H18F2N2O2/c1-5-9-17(19,6-2)13-7-8-14(18)15(10-13)20-21-16(11(3)22)12(4)23/h5-8,10,22H,1-2,9H2,3-4H3/b16-11?,21-20+
InChIKeyXYHNHCMKLBLBCG-XWSHXXKTSA-N
MW320.34 g/mol
LogP5.21
Rot. Bonds7

About 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one

3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one (PubChem CID 163505399) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
PubChem CID163505399
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
SMILESC=CCC(F)(C=C)c1ccc(F)c(/N=N/C(C(C)=O)=C(C)O)c1
InChIInChI=1S/C17H18F2N2O2/c1-5-9-17(19,6-2)13-7-8-14(18)15(10-13)20-21-16(11(3)22)12(4)23/h5-8,10,22H,1-2,9H2,3-4H3/b16-11?,21-20+
InChIKeyXYHNHCMKLBLBCG-XWSHXXKTSA-N
XLogP5.21
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.34
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one (CID 163505399) is 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one is C=CCC(F)(C=C)c1ccc(F)c(/N=N/C(C(C)=O)=C(C)O)c1.
What is the InChIKey of 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one?
The InChIKey is XYHNHCMKLBLBCG-XWSHXXKTSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c1-5-9-17(19,6-2)13-7-8-14(18)15(10-13)20-21-16(11(3)22)12(4)23/h5-8,10,22H,1-2,9H2,3-4H3/b16-11?,21-20+.
What are the key properties of 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one?
3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one has a molecular weight of 320.34 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-5-(3-fluorohexa-1,5-dien-3-yl)phenyl]diazenyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 163505399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).