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

C18H10Cl2FN3O2 — CID 58819994

IUPAC3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)c1
InChIInChI=1S/C18H10Cl2FN3O2/c1-22-13-7-11(19)8-14(9-13)26-18-15(20)4-2-10(17(18)21)6-12-3-5-16(25)24-23-12/h2-5,7-9H,6H2,(H,24,25)
InChIKeyREPFTANKXDZMOB-UHFFFAOYSA-N
MW390.20 g/mol
LogP5.15
Rot. Bonds4

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

3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one (PubChem CID 58819994) has the molecular formula C18H10Cl2FN3O2 and a molecular weight of 390.20 g/mol. Its IUPAC name is 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one
PubChem CID58819994
Molecular FormulaC18H10Cl2FN3O2
Molecular Weight390.20 g/mol
Exact Mass389.01
IUPAC Name3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)c1
InChIInChI=1S/C18H10Cl2FN3O2/c1-22-13-7-11(19)8-14(9-13)26-18-15(20)4-2-10(17(18)21)6-12-3-5-16(25)24-23-12/h2-5,7-9H,6H2,(H,24,25)
InChIKeyREPFTANKXDZMOB-UHFFFAOYSA-N
XLogP5.15
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.20
LogP ≤ 55.15
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-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one (CID 58819994) is 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one is [C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(Cc3ccc(=O)[nH]n3)c2F)c1.
What is the InChIKey of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is REPFTANKXDZMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2FN3O2/c1-22-13-7-11(19)8-14(9-13)26-18-15(20)4-2-10(17(18)21)6-12-3-5-16(25)24-23-12/h2-5,7-9H,6H2,(H,24,25).
What are the key properties of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one?
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 390.20 g/mol, XLogP of 5.15, 4 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-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 58819994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).