propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate

C14H19ClO3 — CID 106818224

IUPACpropyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate
SMILESCCCOC(=O)CCC(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H19ClO3/c1-3-8-18-14(17)7-6-13(16)11-5-4-10(2)12(15)9-11/h4-5,9,13,16H,3,6-8H2,1-2H3
InChIKeyWUDNVMIRGANICV-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.42
Rot. Bonds6

About propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate

propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate (PubChem CID 106818224) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namepropyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate
PubChem CID106818224
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Namepropyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate
SMILESCCCOC(=O)CCC(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H19ClO3/c1-3-8-18-14(17)7-6-13(16)11-5-4-10(2)12(15)9-11/h4-5,9,13,16H,3,6-8H2,1-2H3
InChIKeyWUDNVMIRGANICV-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344
(3-chloro-4-methylphenyl)-(4-propoxyphenyl)methanol
CID 115795362
methyl 2-(3-chloro-4-methylphenyl)hexanoate
CID 107560881
butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate
CID 62095628
propyl 3-hydroxy-3-(4-methylphenyl)propanoate
CID 73003884
(1R,2S)-1-amino-1-(3-chloro-4-methylphenyl)pentan-2-ol;hydrochloride
CID 171262306
1-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)propan-1-ol
CID 107562190
1-(3-chloro-4-methylphenyl)-3-phenylpropan-1-ol
CID 114979043
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
CID 171267982
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
CID 107936566
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate?
The IUPAC name of propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate (CID 106818224) is propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate.
What is the SMILES notation for propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate?
The canonical SMILES for propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate is CCCOC(=O)CCC(O)c1ccc(C)c(Cl)c1.
What is the InChIKey of propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate?
The InChIKey is WUDNVMIRGANICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-3-8-18-14(17)7-6-13(16)11-5-4-10(2)12(15)9-11/h4-5,9,13,16H,3,6-8H2,1-2H3.
What are the key properties of propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate?
propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate has a molecular weight of 270.76 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate is sourced from PubChem (CID 106818224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).