propyl 4-(2-cyanophenyl)-4-hydroxybutanoate

C14H17NO3 — CID 107936565

IUPACpropyl 4-(2-cyanophenyl)-4-hydroxybutanoate
SMILESCCCOC(=O)CCC(O)c1ccccc1C#N
InChIInChI=1S/C14H17NO3/c1-2-9-18-14(17)8-7-13(16)12-6-4-3-5-11(12)10-15/h3-6,13,16H,2,7-9H2,1H3
InChIKeyAEPLVUVGHNWVAT-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.33
Rot. Bonds6

About propyl 4-(2-cyanophenyl)-4-hydroxybutanoate

propyl 4-(2-cyanophenyl)-4-hydroxybutanoate (PubChem CID 107936565) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is propyl 4-(2-cyanophenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namepropyl 4-(2-cyanophenyl)-4-hydroxybutanoate
PubChem CID107936565
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namepropyl 4-(2-cyanophenyl)-4-hydroxybutanoate
SMILESCCCOC(=O)CCC(O)c1ccccc1C#N
InChIInChI=1S/C14H17NO3/c1-2-9-18-14(17)8-7-13(16)12-6-4-3-5-11(12)10-15/h3-6,13,16H,2,7-9H2,1H3
InChIKeyAEPLVUVGHNWVAT-UHFFFAOYSA-N
XLogP2.33
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate
CID 63668218
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906
propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
CID 107936549
ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
CID 107936566
propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
CID 112670847
1-(2-cyanophenyl)butyl benzoate
CID 70559394
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
dipropyl (2R)-2-hydroxypentanedioate
CID 101034397
dipropyl 2-hydroxypentanedioate
CID 141161532

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2-cyanophenyl)-4-hydroxybutanoate?
The IUPAC name of propyl 4-(2-cyanophenyl)-4-hydroxybutanoate (CID 107936565) is propyl 4-(2-cyanophenyl)-4-hydroxybutanoate.
What is the SMILES notation for propyl 4-(2-cyanophenyl)-4-hydroxybutanoate?
The canonical SMILES for propyl 4-(2-cyanophenyl)-4-hydroxybutanoate is CCCOC(=O)CCC(O)c1ccccc1C#N.
What is the InChIKey of propyl 4-(2-cyanophenyl)-4-hydroxybutanoate?
The InChIKey is AEPLVUVGHNWVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-9-18-14(17)8-7-13(16)12-6-4-3-5-11(12)10-15/h3-6,13,16H,2,7-9H2,1H3.
What are the key properties of propyl 4-(2-cyanophenyl)-4-hydroxybutanoate?
propyl 4-(2-cyanophenyl)-4-hydroxybutanoate has a molecular weight of 247.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2-cyanophenyl)-4-hydroxybutanoate is sourced from PubChem (CID 107936565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).