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

C30H32N2O6 — CID 139087697

IUPACbis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine
SMILESCCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C10H12O3/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1-8H;2*3-6H,2,7H2,1H3,(H,11,12)
InChIKeyYOYPSBJJMPYHHZ-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.49
Rot. Bonds9

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

bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine (PubChem CID 139087697) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine
PubChem CID139087697
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Namebis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine
SMILESCCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C10H12O3/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1-8H;2*3-6H,2,7H2,1H3,(H,11,12)
InChIKeyYOYPSBJJMPYHHZ-UHFFFAOYSA-N
XLogP6.49
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine?
The IUPAC name of bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine (CID 139087697) is bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine is CCCOc1ccc(C(=O)O)cc1.CCCOc1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine?
The InChIKey is YOYPSBJJMPYHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C10H12O3/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1-8H;2*3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine?
bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine has a molecular weight of 516.59 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propoxybenzoic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139087697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).