bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine

C32H36N2O6 — CID 139087698

IUPACbis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine
SMILESCCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C11H14O3.C10H8N2/c2*1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*4-7H,2-3,8H2,1H3,(H,12,13);1-8H
InChIKeyJKBNOZAVYZHLAJ-UHFFFAOYSA-N
MW544.65 g/mol
LogP7.27
Rot. Bonds11

About bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine

bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine (PubChem CID 139087698) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine
PubChem CID139087698
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Namebis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine
SMILESCCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C11H14O3.C10H8N2/c2*1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*4-7H,2-3,8H2,1H3,(H,12,13);1-8H
InChIKeyJKBNOZAVYZHLAJ-UHFFFAOYSA-N
XLogP7.27
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine?
The IUPAC name of bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine (CID 139087698) is bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine is CCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine?
The InChIKey is JKBNOZAVYZHLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14O3.C10H8N2/c2*1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*4-7H,2-3,8H2,1H3,(H,12,13);1-8H.
What are the key properties of bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine?
bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine has a molecular weight of 544.65 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butoxybenzoic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139087698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).