2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid

C32H26N2O4 — CID 59145340

IUPAC2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2cccc(Cn3cc(C(c4ccccc4)c4ccccc4)ccc3=O)n2)c1
InChIInChI=1S/C32H26N2O4/c35-30-18-17-26(32(23-9-3-1-4-10-23)24-11-5-2-6-12-24)20-34(30)21-27-14-8-16-29(33-27)25-13-7-15-28(19-25)38-22-31(36)37/h1-20,32H,21-22H2,(H,36,37)
InChIKeySBHSDYBRYHEXOJ-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.60
Rot. Bonds9

About 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid

2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid (PubChem CID 59145340) has the molecular formula C32H26N2O4 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid
PubChem CID59145340
Molecular FormulaC32H26N2O4
Molecular Weight502.57 g/mol
Exact Mass502.19
IUPAC Name2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2cccc(Cn3cc(C(c4ccccc4)c4ccccc4)ccc3=O)n2)c1
InChIInChI=1S/C32H26N2O4/c35-30-18-17-26(32(23-9-3-1-4-10-23)24-11-5-2-6-12-24)20-34(30)21-27-14-8-16-29(33-27)25-13-7-15-28(19-25)38-22-31(36)37/h1-20,32H,21-22H2,(H,36,37)
InChIKeySBHSDYBRYHEXOJ-UHFFFAOYSA-N
XLogP5.60
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid (CID 59145340) is 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid is O=C(O)COc1cccc(-c2cccc(Cn3cc(C(c4ccccc4)c4ccccc4)ccc3=O)n2)c1.
What is the InChIKey of 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid?
The InChIKey is SBHSDYBRYHEXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O4/c35-30-18-17-26(32(23-9-3-1-4-10-23)24-11-5-2-6-12-24)20-34(30)21-27-14-8-16-29(33-27)25-13-7-15-28(19-25)38-22-31(36)37/h1-20,32H,21-22H2,(H,36,37).
What are the key properties of 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid?
2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid has a molecular weight of 502.57 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid is sourced from PubChem (CID 59145340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).