5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one

C21H17BrCl2N2O4 — CID 155363547

IUPAC5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one
SMILESCOc1ccc(Cn2nc(Oc3c(Cl)cc(Br)cc3Cl)c3c(c2=O)OCCC3)cc1
InChIInChI=1S/C21H17BrCl2N2O4/c1-28-14-6-4-12(5-7-14)11-26-21(27)18-15(3-2-8-29-18)20(25-26)30-19-16(23)9-13(22)10-17(19)24/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyQYQRXGUIHKPFQF-UHFFFAOYSA-N
MW512.19 g/mol
LogP5.49
Rot. Bonds5

About 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one

5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one (PubChem CID 155363547) has the molecular formula C21H17BrCl2N2O4 and a molecular weight of 512.19 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one.

Molecular Properties

Compound Name5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one
PubChem CID155363547
Molecular FormulaC21H17BrCl2N2O4
Molecular Weight512.19 g/mol
Exact Mass509.97
IUPAC Name5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one
SMILESCOc1ccc(Cn2nc(Oc3c(Cl)cc(Br)cc3Cl)c3c(c2=O)OCCC3)cc1
InChIInChI=1S/C21H17BrCl2N2O4/c1-28-14-6-4-12(5-7-14)11-26-21(27)18-15(3-2-8-29-18)20(25-26)30-19-16(23)9-13(22)10-17(19)24/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyQYQRXGUIHKPFQF-UHFFFAOYSA-N
XLogP5.49
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.19
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one?
The IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one (CID 155363547) is 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one.
What is the SMILES notation for 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one?
The canonical SMILES for 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one is COc1ccc(Cn2nc(Oc3c(Cl)cc(Br)cc3Cl)c3c(c2=O)OCCC3)cc1.
What is the InChIKey of 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one?
The InChIKey is QYQRXGUIHKPFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2N2O4/c1-28-14-6-4-12(5-7-14)11-26-21(27)18-15(3-2-8-29-18)20(25-26)30-19-16(23)9-13(22)10-17(19)24/h4-7,9-10H,2-3,8,11H2,1H3.
What are the key properties of 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one?
5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one has a molecular weight of 512.19 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dichlorophenoxy)-7-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrano[2,3-d]pyridazin-8-one is sourced from PubChem (CID 155363547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).