benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate

C19H23NO5 — CID 134368666

IUPACbenzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate
SMILESO=C(CCCOCC(O)COc1ccccn1)OCc1ccccc1
InChIInChI=1S/C19H23NO5/c21-17(15-24-18-9-4-5-11-20-18)14-23-12-6-10-19(22)25-13-16-7-2-1-3-8-16/h1-5,7-9,11,17,21H,6,10,12-15H2
InChIKeyXPNAOZZGUSWTEU-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.36
Rot. Bonds11

About benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate

benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate (PubChem CID 134368666) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate.

Molecular Properties

Compound Namebenzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate
PubChem CID134368666
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Namebenzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate
SMILESO=C(CCCOCC(O)COc1ccccn1)OCc1ccccc1
InChIInChI=1S/C19H23NO5/c21-17(15-24-18-9-4-5-11-20-18)14-23-12-6-10-19(22)25-13-16-7-2-1-3-8-16/h1-5,7-9,11,17,21H,6,10,12-15H2
InChIKeyXPNAOZZGUSWTEU-UHFFFAOYSA-N
XLogP2.36
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate
CID 155061664
1-octadecoxy-3-pyridin-2-yloxypropan-2-ol
CID 71323407
2-(4-phenylmethoxybutoxy)pyridine
CID 23045271
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
CID 134919320
benzyl 4-(2-chloro-2-oxoethoxy)butanoate
CID 156706204
dibenzyl 3-hydroxypentanedioate
CID 23067924
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
CID 146657056
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate
CID 175954688
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
benzyl 4-phenylbutanoate
CID 11961623
benzyl 4-propanoyloxybutanoate
CID 163613543

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate?
The IUPAC name of benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate (CID 134368666) is benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate.
What is the SMILES notation for benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate?
The canonical SMILES for benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate is O=C(CCCOCC(O)COc1ccccn1)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate?
The InChIKey is XPNAOZZGUSWTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c21-17(15-24-18-9-4-5-11-20-18)14-23-12-6-10-19(22)25-13-16-7-2-1-3-8-16/h1-5,7-9,11,17,21H,6,10,12-15H2.
What are the key properties of benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate?
benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate has a molecular weight of 345.39 g/mol, XLogP of 2.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate is sourced from PubChem (CID 134368666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).