2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid

C26H20N2O4 — CID 21259156

IUPAC2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1ccnc(-c2cc(Cc3ccccc3C(=O)O)ccn2)c1
InChIInChI=1S/C26H20N2O4/c29-25(30)21-7-3-1-5-19(21)13-17-9-11-27-23(15-17)24-16-18(10-12-28-24)14-20-6-2-4-8-22(20)26(31)32/h1-12,15-16H,13-14H2,(H,29,30)(H,31,32)
InChIKeyDCHXIKDEIZBHLQ-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.72
Rot. Bonds7

About 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid

2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid (PubChem CID 21259156) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid
PubChem CID21259156
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1ccnc(-c2cc(Cc3ccccc3C(=O)O)ccn2)c1
InChIInChI=1S/C26H20N2O4/c29-25(30)21-7-3-1-5-19(21)13-17-9-11-27-23(15-17)24-16-18(10-12-28-24)14-20-6-2-4-8-22(20)26(31)32/h1-12,15-16H,13-14H2,(H,29,30)(H,31,32)
InChIKeyDCHXIKDEIZBHLQ-UHFFFAOYSA-N
XLogP4.72
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid?
The IUPAC name of 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid (CID 21259156) is 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid is O=C(O)c1ccccc1Cc1ccnc(-c2cc(Cc3ccccc3C(=O)O)ccn2)c1.
What is the InChIKey of 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid?
The InChIKey is DCHXIKDEIZBHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c29-25(30)21-7-3-1-5-19(21)13-17-9-11-27-23(15-17)24-16-18(10-12-28-24)14-20-6-2-4-8-22(20)26(31)32/h1-12,15-16H,13-14H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid?
2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid has a molecular weight of 424.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(2-carboxyphenyl)methyl]-2-pyridinyl]-4-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 21259156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).