4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol

C14H16FNO2 — CID 137304155

IUPAC4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol
SMILESCCC#CCCCO/N=C/c1cc(F)ccc1O
InChIInChI=1S/C14H16FNO2/c1-2-3-4-5-6-9-18-16-11-12-10-13(15)7-8-14(12)17/h7-8,10-11,17H,2,5-6,9H2,1H3/b16-11+
InChIKeyLMKFITSGNOFDJB-LFIBNONCSA-N
MW249.28 g/mol
LogP3.08
Rot. Bonds5

About 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol

4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol (PubChem CID 137304155) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol
PubChem CID137304155
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol
SMILESCCC#CCCCO/N=C/c1cc(F)ccc1O
InChIInChI=1S/C14H16FNO2/c1-2-3-4-5-6-9-18-16-11-12-10-13(15)7-8-14(12)17/h7-8,10-11,17H,2,5-6,9H2,1H3/b16-11+
InChIKeyLMKFITSGNOFDJB-LFIBNONCSA-N
XLogP3.08
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(E)-hept-4-ynoxyiminomethyl]phenol
CID 137304156
4-fluoro-2-[(E)-pent-2-ynoxyiminomethyl]phenol
CID 137276920
2-[(E)-but-3-ynoxyiminomethyl]-4-fluorophenol
CID 137314172
2-[(E)-2-chloroprop-2-enoxyiminomethyl]-4-fluorophenol
CID 137279193
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323
4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol
CID 137314174
4-chloro-2-[(E)-ethoxyiminomethyl]phenol
CID 135674625
(S)-N-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150635533
propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate
CID 173365386
2-[[(2-hydroxy-5-methoxyphenyl)methylideneamino]oxymethoxyiminomethyl]-4-methoxyphenol
CID 136914415
2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168592804
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one
CID 139668050

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol?
The IUPAC name of 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol (CID 137304155) is 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol?
The canonical SMILES for 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol is CCC#CCCCO/N=C/c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol?
The InChIKey is LMKFITSGNOFDJB-LFIBNONCSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-2-3-4-5-6-9-18-16-11-12-10-13(15)7-8-14(12)17/h7-8,10-11,17H,2,5-6,9H2,1H3/b16-11+.
What are the key properties of 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol?
4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol has a molecular weight of 249.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol is sourced from PubChem (CID 137304155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).