4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one

C36H32IN5O4 — CID 67113007

IUPAC4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccccc2c(=O)n1-c1ccc(I)cc1.COc1cc(-n2c(C(C)C)nc3cc(O)ccc3c2=O)ccc1C#N
InChIInChI=1S/C19H17N3O3.C17H15IN2O/c1-11(2)18-21-16-9-14(23)6-7-15(16)19(24)22(18)13-5-4-12(10-20)17(8-13)25-3;1-11(2)16-19-15-6-4-3-5-14(15)17(21)20(16)13-9-7-12(18)8-10-13/h4-9,11,23H,1-3H3;3-11H,1-2H3
InChIKeyXHUOEUYECYKINI-UHFFFAOYSA-N
MW725.59 g/mol
LogP7.21
Rot. Bonds5

About 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one

4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one (PubChem CID 67113007) has the molecular formula C36H32IN5O4 and a molecular weight of 725.59 g/mol. Its IUPAC name is 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one
PubChem CID67113007
Molecular FormulaC36H32IN5O4
Molecular Weight725.59 g/mol
Exact Mass725.15
IUPAC Name4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccccc2c(=O)n1-c1ccc(I)cc1.COc1cc(-n2c(C(C)C)nc3cc(O)ccc3c2=O)ccc1C#N
InChIInChI=1S/C19H17N3O3.C17H15IN2O/c1-11(2)18-21-16-9-14(23)6-7-15(16)19(24)22(18)13-5-4-12(10-20)17(8-13)25-3;1-11(2)16-19-15-6-4-3-5-14(15)17(21)20(16)13-9-7-12(18)8-10-13/h4-9,11,23H,1-3H3;3-11H,1-2H3
InChIKeyXHUOEUYECYKINI-UHFFFAOYSA-N
XLogP7.21
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.59
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-3-phenyl-2-propan-2-ylquinazolin-4-one
CID 53402974
2-fluoro-5-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
CID 59777557
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42721733
N-(5-cyano-2-methoxyphenyl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 49182677
2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile
CID 172877478
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methoxy-N-methylbenzamide
CID 42716340
3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane
CID 143481243
3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
CID 9408090
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
[(1S)-1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-propylazanium
CID 7365239
3,4,5-trimethoxy-N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 43988488
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42716330

Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one (CID 67113007) is 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccccc2c(=O)n1-c1ccc(I)cc1.COc1cc(-n2c(C(C)C)nc3cc(O)ccc3c2=O)ccc1C#N.
What is the InChIKey of 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one?
The InChIKey is XHUOEUYECYKINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3.C17H15IN2O/c1-11(2)18-21-16-9-14(23)6-7-15(16)19(24)22(18)13-5-4-12(10-20)17(8-13)25-3;1-11(2)16-19-15-6-4-3-5-14(15)17(21)20(16)13-9-7-12(18)8-10-13/h4-9,11,23H,1-3H3;3-11H,1-2H3.
What are the key properties of 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one?
4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one has a molecular weight of 725.59 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)-2-methoxybenzonitrile;3-(4-iodophenyl)-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 67113007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).