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

C19H12Cl2FN3O2 — CID 58820039

IUPAC3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1
InChIInChI=1S/C19H12Cl2FN3O2/c1-10-5-14(24-25-19(10)26)6-11-3-4-16(21)18(17(11)22)27-15-8-12(20)7-13(9-15)23-2/h3-5,7-9H,6H2,1H3,(H,25,26)
InChIKeyGSKGBYDJKHTMRH-UHFFFAOYSA-N
MW404.23 g/mol
LogP5.46
Rot. Bonds4

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

3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one (PubChem CID 58820039) has the molecular formula C19H12Cl2FN3O2 and a molecular weight of 404.23 g/mol. Its IUPAC name is 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
PubChem CID58820039
Molecular FormulaC19H12Cl2FN3O2
Molecular Weight404.23 g/mol
Exact Mass403.03
IUPAC Name3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1
InChIInChI=1S/C19H12Cl2FN3O2/c1-10-5-14(24-25-19(10)26)6-11-3-4-16(21)18(17(11)22)27-15-8-12(20)7-13(9-15)23-2/h3-5,7-9H,6H2,1H3,(H,25,26)
InChIKeyGSKGBYDJKHTMRH-UHFFFAOYSA-N
XLogP5.46
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.23
LogP ≤ 55.46
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]-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one (CID 58820039) is 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one is [C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1.
What is the InChIKey of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one?
The InChIKey is GSKGBYDJKHTMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FN3O2/c1-10-5-14(24-25-19(10)26)6-11-3-4-16(21)18(17(11)22)27-15-8-12(20)7-13(9-15)23-2/h3-5,7-9H,6H2,1H3,(H,25,26).
What are the key properties of 3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one?
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one has a molecular weight of 404.23 g/mol, XLogP of 5.46, 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]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 58820039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).