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

C26H20N2O5 — CID 139069111

IUPAC4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O5.C12H10N2/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-8H,(H,15,16)(H,17,18);1-10H/b;2-1+
InChIKeyUZIWZPAEHASJOM-WLHGVMLRSA-N
MW440.46 g/mol
LogP5.52
Rot. Bonds6

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

4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139069111) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139069111
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H10O5.C12H10N2/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-8H,(H,15,16)(H,17,18);1-10H/b;2-1+
InChIKeyUZIWZPAEHASJOM-WLHGVMLRSA-N
XLogP5.52
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of 4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139069111) is 4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for 4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for 4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is UZIWZPAEHASJOM-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H10O5.C12H10N2/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-8H,(H,15,16)(H,17,18);1-10H/b;2-1+.
What are the key properties of 4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 440.46 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenoxy)benzoic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139069111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).