4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine

C25H20N2O5 — CID 139083310

IUPAC4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine
SMILESO=C(O)c1ccc(C(O)c2ccc(C(=O)O)cc2)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C15H12O5.C10H8N2/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8,13,16H,(H,17,18)(H,19,20);1-8H
InChIKeyRTFMFGXHOIKAGU-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.31
Rot. Bonds5

About 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine

4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine (PubChem CID 139083310) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Name4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine
PubChem CID139083310
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine
SMILESO=C(O)c1ccc(C(O)c2ccc(C(=O)O)cc2)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C15H12O5.C10H8N2/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8,13,16H,(H,17,18)(H,19,20);1-8H
InChIKeyRTFMFGXHOIKAGU-UHFFFAOYSA-N
XLogP4.31
TPSA120.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine?
The IUPAC name of 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine (CID 139083310) is 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine.
What is the SMILES notation for 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine?
The canonical SMILES for 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine is O=C(O)c1ccc(C(O)c2ccc(C(=O)O)cc2)cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine?
The InChIKey is RTFMFGXHOIKAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5.C10H8N2/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8,13,16H,(H,17,18)(H,19,20);1-8H.
What are the key properties of 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine?
4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine has a molecular weight of 428.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenyl)-hydroxymethyl]benzoic acid;4-pyridin-4-ylpyridine is sourced from PubChem (CID 139083310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).