N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide

C21H14IN3O2 — CID 4811491

IUPACN-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESO=C(Nc1ccc(I)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H14IN3O2/c22-14-10-12-15(13-11-14)23-20(26)19-17-8-4-5-9-18(17)21(27)25(24-19)16-6-2-1-3-7-16/h1-13H,(H,23,26)
InChIKeyLOQWZYVYEZWWOV-UHFFFAOYSA-N
MW467.27 g/mol
LogP4.24
Rot. Bonds3

About N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide

N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 4811491) has the molecular formula C21H14IN3O2 and a molecular weight of 467.27 g/mol. Its IUPAC name is N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID4811491
Molecular FormulaC21H14IN3O2
Molecular Weight467.27 g/mol
Exact Mass467.01
IUPAC NameN-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESO=C(Nc1ccc(I)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H14IN3O2/c22-14-10-12-15(13-11-14)23-20(26)19-17-8-4-5-9-18(17)21(27)25(24-19)16-6-2-1-3-7-16/h1-13H,(H,23,26)
InChIKeyLOQWZYVYEZWWOV-UHFFFAOYSA-N
XLogP4.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 7914088
3-(4-chlorophenyl)-4-oxo-N-phenylphthalazine-1-carboxamide
CID 2805931
N-(2-hydroxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 39949913
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
N,3-bis(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970771
3-(3-methoxyphenyl)-4-oxo-N-(4-phenoxyphenyl)phthalazine-1-carboxamide
CID 3513203
4-oxo-3-phenyl-N-(3-sulfamoylphenyl)phthalazine-1-carboxamide
CID 4020636
N',N'-dimethyl-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9163904
4-oxo-3-phenyl-N-[2-(trifluoromethoxy)phenyl]phthalazine-1-carboxamide
CID 35202250
N-(5-fluoro-2-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 4810818
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 5197386

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide (CID 4811491) is N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide is O=C(Nc1ccc(I)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is LOQWZYVYEZWWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14IN3O2/c22-14-10-12-15(13-11-14)23-20(26)19-17-8-4-5-9-18(17)21(27)25(24-19)16-6-2-1-3-7-16/h1-13H,(H,23,26).
What are the key properties of N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 467.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 4811491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).