2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one

C18H16BrF3N2O3 — CID 59376506

IUPAC2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CCCCBr)n2)c2cc(C(F)(F)F)oc12
InChIInChI=1S/C18H16BrF3N2O3/c1-26-14-6-4-11(12-10-15(18(20,21)22)27-17(12)14)13-5-7-16(25)24(23-13)9-3-2-8-19/h4-7,10H,2-3,8-9H2,1H3
InChIKeyFAKWZBUNCUDQNT-UHFFFAOYSA-N
MW445.24 g/mol
LogP4.86
Rot. Bonds6

About 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one

2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one (PubChem CID 59376506) has the molecular formula C18H16BrF3N2O3 and a molecular weight of 445.24 g/mol. Its IUPAC name is 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one
PubChem CID59376506
Molecular FormulaC18H16BrF3N2O3
Molecular Weight445.24 g/mol
Exact Mass444.03
IUPAC Name2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CCCCBr)n2)c2cc(C(F)(F)F)oc12
InChIInChI=1S/C18H16BrF3N2O3/c1-26-14-6-4-11(12-10-15(18(20,21)22)27-17(12)14)13-5-7-16(25)24(23-13)9-3-2-8-19/h4-7,10H,2-3,8-9H2,1H3
InChIKeyFAKWZBUNCUDQNT-UHFFFAOYSA-N
XLogP4.86
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one?
The IUPAC name of 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one (CID 59376506) is 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one?
The canonical SMILES for 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one is COc1ccc(-c2ccc(=O)n(CCCCBr)n2)c2cc(C(F)(F)F)oc12.
What is the InChIKey of 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one?
The InChIKey is FAKWZBUNCUDQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N2O3/c1-26-14-6-4-11(12-10-15(18(20,21)22)27-17(12)14)13-5-7-16(25)24(23-13)9-3-2-8-19/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one?
2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one has a molecular weight of 445.24 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one is sourced from PubChem (CID 59376506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).