5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid

C16H15FN2O3 — CID 88553468

IUPAC5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid
SMILESC/C=c1/c(Cc2ccc(F)c(C(=O)O)c2)n[nH]c(=O)/c1=C/C
InChIInChI=1S/C16H15FN2O3/c1-3-10-11(4-2)15(20)19-18-14(10)8-9-5-6-13(17)12(7-9)16(21)22/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22)/b10-3+,11-4+
InChIKeyFHWNQUUPTNYPGZ-HULALXFYSA-N
MW302.31 g/mol
LogP0.80
Rot. Bonds3

About 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid

5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid (PubChem CID 88553468) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid
PubChem CID88553468
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid
SMILESC/C=c1/c(Cc2ccc(F)c(C(=O)O)c2)n[nH]c(=O)/c1=C/C
InChIInChI=1S/C16H15FN2O3/c1-3-10-11(4-2)15(20)19-18-14(10)8-9-5-6-13(17)12(7-9)16(21)22/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22)/b10-3+,11-4+
InChIKeyFHWNQUUPTNYPGZ-HULALXFYSA-N
XLogP0.80
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid (CID 88553468) is 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid is C/C=c1/c(Cc2ccc(F)c(C(=O)O)c2)n[nH]c(=O)/c1=C/C.
What is the InChIKey of 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is FHWNQUUPTNYPGZ-HULALXFYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-3-10-11(4-2)15(20)19-18-14(10)8-9-5-6-13(17)12(7-9)16(21)22/h3-7H,8H2,1-2H3,(H,19,20)(H,21,22)/b10-3+,11-4+.
What are the key properties of 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid?
5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 302.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4E,5E)-4,5-di(ethylidene)-6-oxo-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 88553468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).