3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one

C20H15ClFN3O2 — CID 58819998

IUPAC3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cc(CC)cc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)c1
InChIInChI=1S/C20H15ClFN3O2/c1-3-12-8-15(23-2)11-16(9-12)27-20-17(21)6-4-13(19(20)22)10-14-5-7-18(26)25-24-14/h4-9,11H,3,10H2,1H3,(H,25,26)
InChIKeyGWLJDVNVEVDVHZ-UHFFFAOYSA-N
MW383.81 g/mol
LogP5.06
Rot. Bonds5

About 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one

3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one (PubChem CID 58819998) has the molecular formula C20H15ClFN3O2 and a molecular weight of 383.81 g/mol. Its IUPAC name is 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one
PubChem CID58819998
Molecular FormulaC20H15ClFN3O2
Molecular Weight383.81 g/mol
Exact Mass383.08
IUPAC Name3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cc(CC)cc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)c1
InChIInChI=1S/C20H15ClFN3O2/c1-3-12-8-15(23-2)11-16(9-12)27-20-17(21)6-4-13(19(20)22)10-14-5-7-18(26)25-24-14/h4-9,11H,3,10H2,1H3,(H,25,26)
InChIKeyGWLJDVNVEVDVHZ-UHFFFAOYSA-N
XLogP5.06
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.81
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one (CID 58819998) is 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one is [C-]#[N+]c1cc(CC)cc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)c1.
What is the InChIKey of 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is GWLJDVNVEVDVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2/c1-3-12-8-15(23-2)11-16(9-12)27-20-17(21)6-4-13(19(20)22)10-14-5-7-18(26)25-24-14/h4-9,11H,3,10H2,1H3,(H,25,26).
What are the key properties of 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one?
3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 383.81 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(3-ethyl-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 58819998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).