pyridin-3-yl 4-butoxybenzoate

C16H17NO3 — CID 4621376

IUPACpyridin-3-yl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccnc2)cc1
InChIInChI=1S/C16H17NO3/c1-2-3-11-19-14-8-6-13(7-9-14)16(18)20-15-5-4-10-17-12-15/h4-10,12H,2-3,11H2,1H3
InChIKeyBDHVAVGVQMGKCK-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.48
Rot. Bonds6

About pyridin-3-yl 4-butoxybenzoate

pyridin-3-yl 4-butoxybenzoate (PubChem CID 4621376) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is pyridin-3-yl 4-butoxybenzoate.

Molecular Properties

Compound Namepyridin-3-yl 4-butoxybenzoate
PubChem CID4621376
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namepyridin-3-yl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccnc2)cc1
InChIInChI=1S/C16H17NO3/c1-2-3-11-19-14-8-6-13(7-9-14)16(18)20-15-5-4-10-17-12-15/h4-10,12H,2-3,11H2,1H3
InChIKeyBDHVAVGVQMGKCK-UHFFFAOYSA-N
XLogP3.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-butoxybenzoate?
The IUPAC name of pyridin-3-yl 4-butoxybenzoate (CID 4621376) is pyridin-3-yl 4-butoxybenzoate.
What is the SMILES notation for pyridin-3-yl 4-butoxybenzoate?
The canonical SMILES for pyridin-3-yl 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2cccnc2)cc1.
What is the InChIKey of pyridin-3-yl 4-butoxybenzoate?
The InChIKey is BDHVAVGVQMGKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-3-11-19-14-8-6-13(7-9-14)16(18)20-15-5-4-10-17-12-15/h4-10,12H,2-3,11H2,1H3.
What are the key properties of pyridin-3-yl 4-butoxybenzoate?
pyridin-3-yl 4-butoxybenzoate has a molecular weight of 271.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-butoxybenzoate is sourced from PubChem (CID 4621376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).