N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C21H16ClN3O3 — CID 9119889

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H16ClN3O3/c22-14-7-5-13(6-8-14)19-10-9-15(28-19)12-23-20(26)11-18-16-3-1-2-4-17(16)21(27)25-24-18/h1-10H,11-12H2,(H,23,26)(H,25,27)
InChIKeyXMRKPOJWIQBBPT-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.70
Rot. Bonds5

About N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 9119889) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID9119889
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H16ClN3O3/c22-14-7-5-13(6-8-14)19-10-9-15(28-19)12-23-20(26)11-18-16-3-1-2-4-17(16)21(27)25-24-18/h1-10H,11-12H2,(H,23,26)(H,25,27)
InChIKeyXMRKPOJWIQBBPT-UHFFFAOYSA-N
XLogP3.70
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 9119889) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is XMRKPOJWIQBBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c22-14-7-5-13(6-8-14)19-10-9-15(28-19)12-23-20(26)11-18-16-3-1-2-4-17(16)21(27)25-24-18/h1-10H,11-12H2,(H,23,26)(H,25,27).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 393.83 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 9119889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).