methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate

C18H21FO3 — CID 138740179

IUPACmethyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(OCC=C(C)C)cc1F
InChIInChI=1S/C18H21FO3/c1-5-6-14(11-18(20)21-4)16-8-7-15(12-17(16)19)22-10-9-13(2)3/h7-9,12,14H,10-11H2,1-4H3
InChIKeySZMDGPAEDDJTFE-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.84
Rot. Bonds6

About methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate

methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate (PubChem CID 138740179) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
PubChem CID138740179
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Namemethyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(OCC=C(C)C)cc1F
InChIInChI=1S/C18H21FO3/c1-5-6-14(11-18(20)21-4)16-8-7-15(12-17(16)19)22-10-9-13(2)3/h7-9,12,14H,10-11H2,1-4H3
InChIKeySZMDGPAEDDJTFE-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate
CID 167220602
2-fluoro-4-(3-methylbut-2-enoxy)phenol
CID 19816519
methyl 3-(4-hydroxy-2-iodophenyl)hex-4-ynoate
CID 144688817
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
methyl 3-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]propanoate
CID 107717592
methyl 2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetate
CID 117328401

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate?
The IUPAC name of methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate (CID 138740179) is methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate.
What is the SMILES notation for methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate?
The canonical SMILES for methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(OCC=C(C)C)cc1F.
What is the InChIKey of methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate?
The InChIKey is SZMDGPAEDDJTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO3/c1-5-6-14(11-18(20)21-4)16-8-7-15(12-17(16)19)22-10-9-13(2)3/h7-9,12,14H,10-11H2,1-4H3.
What are the key properties of methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate?
methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate has a molecular weight of 304.36 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate is sourced from PubChem (CID 138740179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).