2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid

C21H18BrNO4 — CID 11441746

IUPAC2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cn2ccc(OCc3ccccc3)c(Br)c2=O)cc1
InChIInChI=1S/C21H18BrNO4/c22-20-18(27-14-17-4-2-1-3-5-17)10-11-23(21(20)26)13-16-8-6-15(7-9-16)12-19(24)25/h1-11H,12-14H2,(H,24,25)
InChIKeyAHGAHQAIJQEDOI-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.87
Rot. Bonds7

About 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid

2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid (PubChem CID 11441746) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid
PubChem CID11441746
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cn2ccc(OCc3ccccc3)c(Br)c2=O)cc1
InChIInChI=1S/C21H18BrNO4/c22-20-18(27-14-17-4-2-1-3-5-17)10-11-23(21(20)26)13-16-8-6-15(7-9-16)12-19(24)25/h1-11H,12-14H2,(H,24,25)
InChIKeyAHGAHQAIJQEDOI-UHFFFAOYSA-N
XLogP3.87
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid (CID 11441746) is 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Cn2ccc(OCc3ccccc3)c(Br)c2=O)cc1.
What is the InChIKey of 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid?
The InChIKey is AHGAHQAIJQEDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4/c22-20-18(27-14-17-4-2-1-3-5-17)10-11-23(21(20)26)13-16-8-6-15(7-9-16)12-19(24)25/h1-11H,12-14H2,(H,24,25).
What are the key properties of 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid?
2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid has a molecular weight of 428.28 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid is sourced from PubChem (CID 11441746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).