butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate

C15H21FO3 — CID 63645344

IUPACbutyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
SMILESCCCCOC(=O)CCC(O)c1ccc(C)c(F)c1
InChIInChI=1S/C15H21FO3/c1-3-4-9-19-15(18)8-7-14(17)12-6-5-11(2)13(16)10-12/h5-6,10,14,17H,3-4,7-9H2,1-2H3
InChIKeyRJDBGQQRHCBAIK-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.29
Rot. Bonds7

About butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate

butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate (PubChem CID 63645344) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namebutyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
PubChem CID63645344
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Namebutyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
SMILESCCCCOC(=O)CCC(O)c1ccc(C)c(F)c1
InChIInChI=1S/C15H21FO3/c1-3-4-9-19-15(18)8-7-14(17)12-6-5-11(2)13(16)10-12/h5-6,10,14,17H,3-4,7-9H2,1-2H3
InChIKeyRJDBGQQRHCBAIK-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.29
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

propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate
CID 106818224
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate
CID 62095628
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
CID 107936566
4-chloro-1-(3-fluoro-4-methylphenyl)butan-1-ol
CID 107128525
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
butyl 4-hydroxy-4-(1-propylpyrazol-4-yl)butanoate
CID 103572850
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol
CID 107128201
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642

Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate?
The IUPAC name of butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate (CID 63645344) is butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate.
What is the SMILES notation for butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate?
The canonical SMILES for butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate is CCCCOC(=O)CCC(O)c1ccc(C)c(F)c1.
What is the InChIKey of butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate?
The InChIKey is RJDBGQQRHCBAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-3-4-9-19-15(18)8-7-14(17)12-6-5-11(2)13(16)10-12/h5-6,10,14,17H,3-4,7-9H2,1-2H3.
What are the key properties of butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate?
butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate has a molecular weight of 268.33 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate is sourced from PubChem (CID 63645344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).