3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid

C19H23NO4 — CID 44624077

IUPAC3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid
SMILESCOc1c(CCC(=O)O)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C19H23NO4/c1-19(2,3)15-11-13(14-6-5-9-20-18(14)23)10-12(17(15)24-4)7-8-16(21)22/h5-6,9-11H,7-8H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyWLSPKZCNUVYKEX-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.37
Rot. Bonds5

About 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid

3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid (PubChem CID 44624077) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid
PubChem CID44624077
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid
SMILESCOc1c(CCC(=O)O)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C19H23NO4/c1-19(2,3)15-11-13(14-6-5-9-20-18(14)23)10-12(17(15)24-4)7-8-16(21)22/h5-6,9-11H,7-8H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyWLSPKZCNUVYKEX-UHFFFAOYSA-N
XLogP3.37
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid (CID 44624077) is 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid is COc1c(CCC(=O)O)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid?
The InChIKey is WLSPKZCNUVYKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-19(2,3)15-11-13(14-6-5-9-20-18(14)23)10-12(17(15)24-4)7-8-16(21)22/h5-6,9-11H,7-8H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid?
3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 44624077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).