methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate

C15H21FO3 — CID 67485379

IUPACmethyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
SMILESCOC(=O)c1ccc(CCCCCCCO)c(F)c1
InChIInChI=1S/C15H21FO3/c1-19-15(18)13-9-8-12(14(16)11-13)7-5-3-2-4-6-10-17/h8-9,11,17H,2-7,10H2,1H3
InChIKeyFOSSQFFMIVIXOS-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.10
Rot. Bonds8

About methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate

methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate (PubChem CID 67485379) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
PubChem CID67485379
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Namemethyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
SMILESCOC(=O)c1ccc(CCCCCCCO)c(F)c1
InChIInChI=1S/C15H21FO3/c1-19-15(18)13-9-8-12(14(16)11-13)7-5-3-2-4-6-10-17/h8-9,11,17H,2-7,10H2,1H3
InChIKeyFOSSQFFMIVIXOS-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
(2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67832862
methyl 4-methyl-3-pentylbenzoate
CID 142303739

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate (CID 67485379) is methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate is COC(=O)c1ccc(CCCCCCCO)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate?
The InChIKey is FOSSQFFMIVIXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-19-15(18)13-9-8-12(14(16)11-13)7-5-3-2-4-6-10-17/h8-9,11,17H,2-7,10H2,1H3.
What are the key properties of methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate?
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate has a molecular weight of 268.33 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate is sourced from PubChem (CID 67485379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).