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

C29H27NO4 — CID 24961406

IUPAC2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C29H27NO4/c31-27-17-16-25(29(23-11-3-1-4-12-23)24-13-5-2-6-14-24)20-30(27)18-8-10-22-9-7-15-26(19-22)34-21-28(32)33/h1-7,9,11-17,19-20,29H,8,10,18,21H2,(H,32,33)
InChIKeyVZKQWUSMUDKQQO-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.12
Rot. Bonds10

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

2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid (PubChem CID 24961406) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid
PubChem CID24961406
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C29H27NO4/c31-27-17-16-25(29(23-11-3-1-4-12-23)24-13-5-2-6-14-24)20-30(27)18-8-10-22-9-7-15-26(19-22)34-21-28(32)33/h1-7,9,11-17,19-20,29H,8,10,18,21H2,(H,32,33)
InChIKeyVZKQWUSMUDKQQO-UHFFFAOYSA-N
XLogP5.12
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid (CID 24961406) is 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1.
What is the InChIKey of 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid?
The InChIKey is VZKQWUSMUDKQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c31-27-17-16-25(29(23-11-3-1-4-12-23)24-13-5-2-6-14-24)20-30(27)18-8-10-22-9-7-15-26(19-22)34-21-28(32)33/h1-7,9,11-17,19-20,29H,8,10,18,21H2,(H,32,33).
What are the key properties of 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid?
2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid has a molecular weight of 453.54 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 24961406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).