2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide

C22H22IN3O3 — CID 71698528

IUPAC2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide
SMILESCCc1cc(Cc2cccc(OC)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIInChI=1S/C22H22IN3O3/c1-3-18-13-16(11-15-5-4-6-20(12-15)29-2)22(28)26(25-18)14-21(27)24-19-9-7-17(23)8-10-19/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,27)
InChIKeyQPAXHVPVXIAMHT-UHFFFAOYSA-N
MW503.34 g/mol
LogP3.65
Rot. Bonds7

About 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide

2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide (PubChem CID 71698528) has the molecular formula C22H22IN3O3 and a molecular weight of 503.34 g/mol. Its IUPAC name is 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide
PubChem CID71698528
Molecular FormulaC22H22IN3O3
Molecular Weight503.34 g/mol
Exact Mass503.07
IUPAC Name2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide
SMILESCCc1cc(Cc2cccc(OC)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1
InChIInChI=1S/C22H22IN3O3/c1-3-18-13-16(11-15-5-4-6-20(12-15)29-2)22(28)26(25-18)14-21(27)24-19-9-7-17(23)8-10-19/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,27)
InChIKeyQPAXHVPVXIAMHT-UHFFFAOYSA-N
XLogP3.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide (CID 71698528) is 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide is CCc1cc(Cc2cccc(OC)c2)c(=O)n(CC(=O)Nc2ccc(I)cc2)n1.
What is the InChIKey of 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide?
The InChIKey is QPAXHVPVXIAMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O3/c1-3-18-13-16(11-15-5-4-6-20(12-15)29-2)22(28)26(25-18)14-21(27)24-19-9-7-17(23)8-10-19/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,27).
What are the key properties of 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide?
2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 503.34 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 71698528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).