benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

C26H22N2O4 — CID 139146855

IUPACbenzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H10N2.2C7H6O2/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/h1-10H;2*1-5H,(H,8,9)/b2-1+;;
InChIKeyNGOYRYDHMCILNA-SEPHDYHBSA-N
MW426.47 g/mol
LogP5.42
Rot. Bonds4

About benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139146855) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Namebenzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139146855
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Namebenzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H10N2.2C7H6O2/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/h1-10H;2*1-5H,(H,8,9)/b2-1+;;
InChIKeyNGOYRYDHMCILNA-SEPHDYHBSA-N
XLogP5.42
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139146855) is benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is NGOYRYDHMCILNA-SEPHDYHBSA-N. The full InChI is InChI=1S/C12H10N2.2C7H6O2/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/h1-10H;2*1-5H,(H,8,9)/b2-1+;;.
What are the key properties of benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 426.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139146855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).