2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid

C14H11NO5 — CID 90980033

IUPAC2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccoc1Cc1ccccn1
InChIInChI=1S/C14H11NO5/c16-11(8-12(17)14(18)19)10-4-6-20-13(10)7-9-3-1-2-5-15-9/h1-6H,7-8H2,(H,18,19)
InChIKeyWEJPIZJKLOQJJK-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.49
Rot. Bonds6

About 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid

2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid (PubChem CID 90980033) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid
PubChem CID90980033
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccoc1Cc1ccccn1
InChIInChI=1S/C14H11NO5/c16-11(8-12(17)14(18)19)10-4-6-20-13(10)7-9-3-1-2-5-15-9/h1-6H,7-8H2,(H,18,19)
InChIKeyWEJPIZJKLOQJJK-UHFFFAOYSA-N
XLogP1.49
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid
CID 91151493
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141552
CID 131857449
CID 131857449
4-(5-benzyl-2-pyrimidin-2-yloxyphenyl)-2,4-dioxobutanoic acid
CID 22613155
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
N-phenyl-2-pyridin-2-ylacetamide chloride
CID 21234777
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
N-methyl-3-pyridin-2-ylpropanamide
CID 14093010
3-oxo-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 102234841
2-[[3,5-bis(pyridin-2-ylmethyl)phenyl]methyl]pyridine
CID 102075718
N-[(3-methylfuran-2-yl)methyl]-2-pyridin-2-ylethanamine
CID 115651235

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid (CID 90980033) is 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid is O=C(O)C(=O)CC(=O)c1ccoc1Cc1ccccn1.
What is the InChIKey of 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid?
The InChIKey is WEJPIZJKLOQJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c16-11(8-12(17)14(18)19)10-4-6-20-13(10)7-9-3-1-2-5-15-9/h1-6H,7-8H2,(H,18,19).
What are the key properties of 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid?
2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid has a molecular weight of 273.24 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid is sourced from PubChem (CID 90980033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).