(6-methyl-3-pyridinyl) 4-butoxybenzoate

C17H19NO3 — CID 3245584

IUPAC(6-methyl-3-pyridinyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1
InChIInChI=1S/C17H19NO3/c1-3-4-11-20-15-9-6-14(7-10-15)17(19)21-16-8-5-13(2)18-12-16/h5-10,12H,3-4,11H2,1-2H3
InChIKeyRHSNSVUOCYPDJE-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.79
Rot. Bonds6

About (6-methyl-3-pyridinyl) 4-butoxybenzoate

(6-methyl-3-pyridinyl) 4-butoxybenzoate (PubChem CID 3245584) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl) 4-butoxybenzoate.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl) 4-butoxybenzoate
PubChem CID3245584
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(6-methyl-3-pyridinyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1
InChIInChI=1S/C17H19NO3/c1-3-4-11-20-15-9-6-14(7-10-15)17(19)21-16-8-5-13(2)18-12-16/h5-10,12H,3-4,11H2,1-2H3
InChIKeyRHSNSVUOCYPDJE-UHFFFAOYSA-N
XLogP3.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.79
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 (6-methyl-3-pyridinyl) 4-butoxybenzoate?
The IUPAC name of (6-methyl-3-pyridinyl) 4-butoxybenzoate (CID 3245584) is (6-methyl-3-pyridinyl) 4-butoxybenzoate.
What is the SMILES notation for (6-methyl-3-pyridinyl) 4-butoxybenzoate?
The canonical SMILES for (6-methyl-3-pyridinyl) 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1.
What is the InChIKey of (6-methyl-3-pyridinyl) 4-butoxybenzoate?
The InChIKey is RHSNSVUOCYPDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-4-11-20-15-9-6-14(7-10-15)17(19)21-16-8-5-13(2)18-12-16/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of (6-methyl-3-pyridinyl) 4-butoxybenzoate?
(6-methyl-3-pyridinyl) 4-butoxybenzoate has a molecular weight of 285.34 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl) 4-butoxybenzoate is sourced from PubChem (CID 3245584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).