bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine

C34H40N2O6 — CID 139087733

IUPACbis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
SMILESCCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C11H14O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h3-10H,1-2H2;2*4-7H,2-3,8H2,1H3,(H,12,13)
InChIKeyIEMMIROGTVHRDU-UHFFFAOYSA-N
MW572.70 g/mol
LogP7.39
Rot. Bonds13

About bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine

bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139087733) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Namebis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139087733
Molecular FormulaC34H40N2O6
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Namebis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
SMILESCCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C11H14O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h3-10H,1-2H2;2*4-7H,2-3,8H2,1H3,(H,12,13)
InChIKeyIEMMIROGTVHRDU-UHFFFAOYSA-N
XLogP7.39
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 57.39
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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Related Compounds

4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-pyridin-4-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25174150
4-{2-(2-Carboxy-ethyl)-3-[6-(3'-fluoro-5-pyridin-4-yl-biphenyl-3-yloxy)-hexyl]-phenoxy}-butyric acid
CID 25191879
Cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 4-methoxybenzoate
CID 6383144
Methyl 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
CID 1479736
4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
CID 3730311
3-Pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester
CID 4457075
4-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 9889248
11-(Pyridin-3-ylmethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10361347
11-(Pyridin-3-ylmethylimino)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10382877
4-[[5-[[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 16041224
11-(2-Pyridin-3-yl-ethylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 44209424

Frequently Asked Questions

What is the IUPAC name of bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine (CID 139087733) is bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine is CCCCOc1ccc(C(=O)O)cc1.CCCCOc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is IEMMIROGTVHRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.2C11H14O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h3-10H,1-2H2;2*4-7H,2-3,8H2,1H3,(H,12,13).
What are the key properties of bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
bis(4-butoxybenzoic acid);4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 572.70 g/mol, XLogP of 7.39, 13 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-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139087733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).