(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one

C22H19N3O4 — CID 9011805

IUPAC(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(CN2C(=O)c3ccccc3N[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O4/c1-14-6-8-15(9-7-14)13-24-21(16-10-11-20(26)19(12-16)25(28)29)23-18-5-3-2-4-17(18)22(24)27/h2-12,21,23,26H,13H2,1H3/t21-/m1/s1
InChIKeyIMDBHVSGHHDVPS-OAQYLSRUSA-N
MW389.41 g/mol
LogP4.38
Rot. Bonds4

About (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one

(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9011805) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
PubChem CID9011805
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(CN2C(=O)c3ccccc3N[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O4/c1-14-6-8-15(9-7-14)13-24-21(16-10-11-20(26)19(12-16)25(28)29)23-18-5-3-2-4-17(18)22(24)27/h2-12,21,23,26H,13H2,1H3/t21-/m1/s1
InChIKeyIMDBHVSGHHDVPS-OAQYLSRUSA-N
XLogP4.38
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 42915125
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 26490904
2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one
CID 46803666
(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064113
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785
(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011815
(2S)-3-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006565
2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006605
2-[4-[3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 17478602
2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one
CID 47030381
3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one
CID 58895109
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 9006782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one (CID 9011805) is (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one is Cc1ccc(CN2C(=O)c3ccccc3N[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is IMDBHVSGHHDVPS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14-6-8-15(9-7-14)13-24-21(16-10-11-20(26)19(12-16)25(28)29)23-18-5-3-2-4-17(18)22(24)27/h2-12,21,23,26H,13H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one?
(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 389.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).