butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate

C14H18ClFO3 — CID 114859603

IUPACbutyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
SMILESCCCCOC(=O)CCC(O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H18ClFO3/c1-2-3-8-19-14(18)7-6-13(17)11-5-4-10(15)9-12(11)16/h4-5,9,13,17H,2-3,6-8H2,1H3
InChIKeyXAWQPWIOEKWMJR-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.64
Rot. Bonds7

About butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate

butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate (PubChem CID 114859603) has the molecular formula C14H18ClFO3 and a molecular weight of 288.75 g/mol. Its IUPAC name is butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namebutyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
PubChem CID114859603
Molecular FormulaC14H18ClFO3
Molecular Weight288.75 g/mol
Exact Mass288.09
IUPAC Namebutyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
SMILESCCCCOC(=O)CCC(O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H18ClFO3/c1-2-3-8-19-14(18)7-6-13(17)11-5-4-10(15)9-12(11)16/h4-5,9,13,17H,2-3,6-8H2,1H3
InChIKeyXAWQPWIOEKWMJR-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344
butyl 3-amino-3-(2,4-dichlorophenyl)propanoate
CID 23109963
propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate
CID 63668218
1-(4-chloro-2-fluorophenyl)-3-(methylamino)propan-1-ol
CID 167001188
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
1-(4-chloro-2-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 63192126
butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
CID 83092247
1-(4-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-1-ol
CID 116504660
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 114075371

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate?
The IUPAC name of butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate (CID 114859603) is butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate.
What is the SMILES notation for butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate?
The canonical SMILES for butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate is CCCCOC(=O)CCC(O)c1ccc(Cl)cc1F.
What is the InChIKey of butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate?
The InChIKey is XAWQPWIOEKWMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO3/c1-2-3-8-19-14(18)7-6-13(17)11-5-4-10(15)9-12(11)16/h4-5,9,13,17H,2-3,6-8H2,1H3.
What are the key properties of butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate?
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate has a molecular weight of 288.75 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate is sourced from PubChem (CID 114859603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).