benzoic acid;4-(2-pyridin-4-ylethyl)pyridine

C26H24N2O4 — CID 139146846

IUPACbenzoic acid;4-(2-pyridin-4-ylethyl)pyridine
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C7H6O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-7(9)6-4-2-1-3-5-6/h3-10H,1-2H2;2*1-5H,(H,8,9)
InChIKeyXUSAIMYSCAMGQI-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.03
Rot. Bonds5

About benzoic acid;4-(2-pyridin-4-ylethyl)pyridine

benzoic acid;4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139146846) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is benzoic acid;4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Namebenzoic acid;4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139146846
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namebenzoic acid;4-(2-pyridin-4-ylethyl)pyridine
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C7H6O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-7(9)6-4-2-1-3-5-6/h3-10H,1-2H2;2*1-5H,(H,8,9)
InChIKeyXUSAIMYSCAMGQI-UHFFFAOYSA-N
XLogP5.03
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of benzoic acid;4-(2-pyridin-4-ylethyl)pyridine (CID 139146846) is benzoic acid;4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for benzoic acid;4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for benzoic acid;4-(2-pyridin-4-ylethyl)pyridine is O=C(O)c1ccccc1.O=C(O)c1ccccc1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of benzoic acid;4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is XUSAIMYSCAMGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.2C7H6O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-7(9)6-4-2-1-3-5-6/h3-10H,1-2H2;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;4-(2-pyridin-4-ylethyl)pyridine?
benzoic acid;4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 428.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139146846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).