6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid

C20H14FNO5 — CID 6478850

IUPAC6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(/C(O)=C/C(=O)c2ccc(Cc3ccc(F)cc3)o2)nc1
InChIInChI=1S/C20H14FNO5/c21-14-4-1-12(2-5-14)9-15-6-8-19(27-15)18(24)10-17(23)16-7-3-13(11-22-16)20(25)26/h1-8,10-11,23H,9H2,(H,25,26)/b17-10-
InChIKeyAXNJTXNDDRYTJB-YVLHZVERSA-N
MW367.33 g/mol
LogP3.88
Rot. Bonds6

About 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid

6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid (PubChem CID 6478850) has the molecular formula C20H14FNO5 and a molecular weight of 367.33 g/mol. Its IUPAC name is 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid
PubChem CID6478850
Molecular FormulaC20H14FNO5
Molecular Weight367.33 g/mol
Exact Mass367.09
IUPAC Name6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(/C(O)=C/C(=O)c2ccc(Cc3ccc(F)cc3)o2)nc1
InChIInChI=1S/C20H14FNO5/c21-14-4-1-12(2-5-14)9-15-6-8-19(27-15)18(24)10-17(23)16-7-3-13(11-22-16)20(25)26/h1-8,10-11,23H,9H2,(H,25,26)/b17-10-
InChIKeyAXNJTXNDDRYTJB-YVLHZVERSA-N
XLogP3.88
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid (CID 6478850) is 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(/C(O)=C/C(=O)c2ccc(Cc3ccc(F)cc3)o2)nc1.
What is the InChIKey of 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid?
The InChIKey is AXNJTXNDDRYTJB-YVLHZVERSA-N. The full InChI is InChI=1S/C20H14FNO5/c21-14-4-1-12(2-5-14)9-15-6-8-19(27-15)18(24)10-17(23)16-7-3-13(11-22-16)20(25)26/h1-8,10-11,23H,9H2,(H,25,26)/b17-10-.
What are the key properties of 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid?
6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6478850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).