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

C28H28N2O6 — CID 139087696

IUPACbis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine
SMILESCCOc1ccc(C(=O)O)cc1.CCOc1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C9H10O3/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-12-8-5-3-7(4-6-8)9(10)11/h1-8H;2*3-6H,2H2,1H3,(H,10,11)
InChIKeyDHTIMTLNIAHTKE-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.71
Rot. Bonds7

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

bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine (PubChem CID 139087696) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine
PubChem CID139087696
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Namebis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine
SMILESCCOc1ccc(C(=O)O)cc1.CCOc1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C9H10O3/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-12-8-5-3-7(4-6-8)9(10)11/h1-8H;2*3-6H,2H2,1H3,(H,10,11)
InChIKeyDHTIMTLNIAHTKE-UHFFFAOYSA-N
XLogP5.71
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine?
The IUPAC name of bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine (CID 139087696) is bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine is CCOc1ccc(C(=O)O)cc1.CCOc1ccc(C(=O)O)cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine?
The InChIKey is DHTIMTLNIAHTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C9H10O3/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-12-8-5-3-7(4-6-8)9(10)11/h1-8H;2*3-6H,2H2,1H3,(H,10,11).
What are the key properties of bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine?
bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine has a molecular weight of 488.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxybenzoic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139087696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).