4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one

C20H19FO3 — CID 59760129

IUPAC4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one
SMILESC#CCOc1cccc(COc2ccc(CCC(C)=O)cc2F)c1
InChIInChI=1S/C20H19FO3/c1-3-11-23-18-6-4-5-17(12-18)14-24-20-10-9-16(13-19(20)21)8-7-15(2)22/h1,4-6,9-10,12-13H,7-8,11,14H2,2H3
InChIKeyUWMRFHIFGIKDFM-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.94
Rot. Bonds8

About 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one

4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one (PubChem CID 59760129) has the molecular formula C20H19FO3 and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one
PubChem CID59760129
Molecular FormulaC20H19FO3
Molecular Weight326.37 g/mol
Exact Mass326.13
IUPAC Name4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one
SMILESC#CCOc1cccc(COc2ccc(CCC(C)=O)cc2F)c1
InChIInChI=1S/C20H19FO3/c1-3-11-23-18-6-4-5-17(12-18)14-24-20-10-9-16(13-19(20)21)8-7-15(2)22/h1,4-6,9-10,12-13H,7-8,11,14H2,2H3
InChIKeyUWMRFHIFGIKDFM-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-4-[[3-(4-methoxyphenoxy)phenyl]methoxy]phenyl]butan-2-one
CID 59760076
3-[3-fluoro-4-[[3-(3-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 23136440
ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
CID 23136301
4-(chloromethyl)-2-fluoro-1-[(3-methoxyphenyl)methoxy]benzene
CID 28946582
3-fluoro-4-[(3-methoxyphenyl)methoxy]benzoic acid
CID 28604689
ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
CID 176935151
4-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]butan-2-one
CID 107881269
(3-prop-2-ynoxyphenyl)methanol
CID 10797067
1-(2-fluoro-4-prop-2-ynoxyphenyl)propan-2-one
CID 125487739
3-[4-[(3-ethoxy-4-methylphenyl)methoxy]-3-fluorophenyl]propanoic acid
CID 23136391
4-[4-[(2,6-difluorophenyl)methoxy]phenyl]butan-2-one
CID 103990814
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one?
The IUPAC name of 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one (CID 59760129) is 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one is C#CCOc1cccc(COc2ccc(CCC(C)=O)cc2F)c1.
What is the InChIKey of 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one?
The InChIKey is UWMRFHIFGIKDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO3/c1-3-11-23-18-6-4-5-17(12-18)14-24-20-10-9-16(13-19(20)21)8-7-15(2)22/h1,4-6,9-10,12-13H,7-8,11,14H2,2H3.
What are the key properties of 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one?
4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one has a molecular weight of 326.37 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(3-prop-2-ynoxyphenyl)methoxy]phenyl]butan-2-one is sourced from PubChem (CID 59760129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).