2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid

C19H18N2O3 — CID 70343542

IUPAC2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid
SMILESCCCC(=O)C(Cc1ccc(-c2ncccc2C#N)cc1)C(=O)O
InChIInChI=1S/C19H18N2O3/c1-2-4-17(22)16(19(23)24)11-13-6-8-14(9-7-13)18-15(12-20)5-3-10-21-18/h3,5-10,16H,2,4,11H2,1H3,(H,23,24)
InChIKeyHESPPNHBNKXHTC-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.23
Rot. Bonds7

About 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid

2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid (PubChem CID 70343542) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid.

Molecular Properties

Compound Name2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid
PubChem CID70343542
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid
SMILESCCCC(=O)C(Cc1ccc(-c2ncccc2C#N)cc1)C(=O)O
InChIInChI=1S/C19H18N2O3/c1-2-4-17(22)16(19(23)24)11-13-6-8-14(9-7-13)18-15(12-20)5-3-10-21-18/h3,5-10,16H,2,4,11H2,1H3,(H,23,24)
InChIKeyHESPPNHBNKXHTC-UHFFFAOYSA-N
XLogP3.23
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid?
The IUPAC name of 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid (CID 70343542) is 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid.
What is the SMILES notation for 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid?
The canonical SMILES for 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid is CCCC(=O)C(Cc1ccc(-c2ncccc2C#N)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid?
The InChIKey is HESPPNHBNKXHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-4-17(22)16(19(23)24)11-13-6-8-14(9-7-13)18-15(12-20)5-3-10-21-18/h3,5-10,16H,2,4,11H2,1H3,(H,23,24).
What are the key properties of 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid?
2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-cyano-2-pyridinyl)phenyl]methyl]-3-oxohexanoic acid is sourced from PubChem (CID 70343542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).