2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid

C18H17FO3 — CID 11587497

IUPAC2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid
SMILESC=CCCC(Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C18H17FO3/c1-2-3-4-17(18(20)21)22-16-11-7-14(8-12-16)13-5-9-15(19)10-6-13/h2,5-12,17H,1,3-4H2,(H,20,21)
InChIKeyQCDJWPIUYHKPHC-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.29
Rot. Bonds7

About 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid

2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid (PubChem CID 11587497) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid
PubChem CID11587497
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid
SMILESC=CCCC(Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C18H17FO3/c1-2-3-4-17(18(20)21)22-16-11-7-14(8-12-16)13-5-9-15(19)10-6-13/h2,5-12,17H,1,3-4H2,(H,20,21)
InChIKeyQCDJWPIUYHKPHC-UHFFFAOYSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid
CID 7453420
3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid;hydrochloride
CID 2854066
2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid
CID 57400967
(2S)-2-(4-fluorophenoxy)butanoate
CID 7269182
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842
2-(4-fluorophenoxy)propanoic acid
CID 3872140
(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid
CID 59214928
2-[(4-fluorophenyl)methyl]hept-6-enoic acid
CID 79418629
(2S)-N,N-diethyl-2-(4-fluorophenoxy)butanamide
CID 94016182
(E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid
CID 11599645
4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid
CID 68860074
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid (CID 11587497) is 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid is C=CCCC(Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid?
The InChIKey is QCDJWPIUYHKPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3/c1-2-3-4-17(18(20)21)22-16-11-7-14(8-12-16)13-5-9-15(19)10-6-13/h2,5-12,17H,1,3-4H2,(H,20,21).
What are the key properties of 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid?
2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid has a molecular weight of 300.33 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phenoxy]hex-5-enoic acid is sourced from PubChem (CID 11587497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).