4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide

C27H24ClN3O3 — CID 53005572

IUPAC4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2ccc(-n3nc(OCc4ccc(Cl)cc4)ccc3=O)cc2)cc1
InChIInChI=1S/C27H24ClN3O3/c1-18(2)20-5-11-23(12-6-20)29-27(33)21-7-13-24(14-8-21)31-26(32)16-15-25(30-31)34-17-19-3-9-22(28)10-4-19/h3-16,18H,17H2,1-2H3,(H,29,33)
InChIKeyXMIOGZLHDNVNJX-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.84
Rot. Bonds7

About 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide

4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 53005572) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide
PubChem CID53005572
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2ccc(-n3nc(OCc4ccc(Cl)cc4)ccc3=O)cc2)cc1
InChIInChI=1S/C27H24ClN3O3/c1-18(2)20-5-11-23(12-6-20)29-27(33)21-7-13-24(14-8-21)31-26(32)16-15-25(30-31)34-17-19-3-9-22(28)10-4-19/h3-16,18H,17H2,1-2H3,(H,29,33)
InChIKeyXMIOGZLHDNVNJX-UHFFFAOYSA-N
XLogP5.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide (CID 53005572) is 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(NC(=O)c2ccc(-n3nc(OCc4ccc(Cl)cc4)ccc3=O)cc2)cc1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is XMIOGZLHDNVNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-18(2)20-5-11-23(12-6-20)29-27(33)21-7-13-24(14-8-21)31-26(32)16-15-25(30-31)34-17-19-3-9-22(28)10-4-19/h3-16,18H,17H2,1-2H3,(H,29,33).
What are the key properties of 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide?
4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 473.96 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 53005572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).