6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid

C17H17NO4 — CID 66941827

IUPAC6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
SMILESC=CCn1c(C)cc(=O)c(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C17H17NO4/c1-3-9-18-12(2)10-14(19)16(15(18)17(20)21)22-11-13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3,(H,20,21)
InChIKeyUBZRQNNMQDONEJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.62
Rot. Bonds6

About 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid

6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid (PubChem CID 66941827) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
PubChem CID66941827
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
SMILESC=CCn1c(C)cc(=O)c(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C17H17NO4/c1-3-9-18-12(2)10-14(19)16(15(18)17(20)21)22-11-13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3,(H,20,21)
InChIKeyUBZRQNNMQDONEJ-UHFFFAOYSA-N
XLogP2.62
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid?
The IUPAC name of 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid (CID 66941827) is 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid?
The canonical SMILES for 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid is C=CCn1c(C)cc(=O)c(OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid?
The InChIKey is UBZRQNNMQDONEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-9-18-12(2)10-14(19)16(15(18)17(20)21)22-11-13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3,(H,20,21).
What are the key properties of 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid?
6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid is sourced from PubChem (CID 66941827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).