3-pyridin-4-ylpropyl 4-ethoxybenzoate

C17H19NO3 — CID 134050749

IUPAC3-pyridin-4-ylpropyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCCc2ccncc2)cc1
InChIInChI=1S/C17H19NO3/c1-2-20-16-7-5-15(6-8-16)17(19)21-13-3-4-14-9-11-18-12-10-14/h5-12H,2-4,13H2,1H3
InChIKeyDMGLQJOIXPYONY-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.27
Rot. Bonds7

About 3-pyridin-4-ylpropyl 4-ethoxybenzoate

3-pyridin-4-ylpropyl 4-ethoxybenzoate (PubChem CID 134050749) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 4-ethoxybenzoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 4-ethoxybenzoate
PubChem CID134050749
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-pyridin-4-ylpropyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCCc2ccncc2)cc1
InChIInChI=1S/C17H19NO3/c1-2-20-16-7-5-15(6-8-16)17(19)21-13-3-4-14-9-11-18-12-10-14/h5-12H,2-4,13H2,1H3
InChIKeyDMGLQJOIXPYONY-UHFFFAOYSA-N
XLogP3.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-4-ylpropyl 4-bromobenzoate
CID 52893750
3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
CID 86917993
3-pyridin-4-ylpropyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55487562
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
CID 7551907
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate
CID 17138048
pentyl pyridine-4-carboxylate
CID 531655
bis(4-propoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
CID 139087732
nonyl pyridine-4-carboxylate
CID 531737
undecyl pyridine-4-carboxylate
CID 531738
2-(4-ethoxyphenoxy)ethyl quinoxaline-6-carboxylate
CID 7676700

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 4-ethoxybenzoate?
The IUPAC name of 3-pyridin-4-ylpropyl 4-ethoxybenzoate (CID 134050749) is 3-pyridin-4-ylpropyl 4-ethoxybenzoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 4-ethoxybenzoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 4-ethoxybenzoate is CCOc1ccc(C(=O)OCCCc2ccncc2)cc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 4-ethoxybenzoate?
The InChIKey is DMGLQJOIXPYONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-20-16-7-5-15(6-8-16)17(19)21-13-3-4-14-9-11-18-12-10-14/h5-12H,2-4,13H2,1H3.
What are the key properties of 3-pyridin-4-ylpropyl 4-ethoxybenzoate?
3-pyridin-4-ylpropyl 4-ethoxybenzoate has a molecular weight of 285.34 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 4-ethoxybenzoate is sourced from PubChem (CID 134050749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).