3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one

C24H20ClN3O3 — CID 3188248

IUPAC3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-2-4-23-26-22-12-11-20(28(30)31)14-21(22)24(29)27(23)15-16-7-9-17(10-8-16)18-5-3-6-19(25)13-18/h3,5-14H,2,4,15H2,1H3
InChIKeyNIYLGYHSFIHSHS-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.63
Rot. Bonds6

About 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one

3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one (PubChem CID 3188248) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one
PubChem CID3188248
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-2-4-23-26-22-12-11-20(28(30)31)14-21(22)24(29)27(23)15-16-7-9-17(10-8-16)18-5-3-6-19(25)13-18/h3,5-14H,2,4,15H2,1H3
InChIKeyNIYLGYHSFIHSHS-UHFFFAOYSA-N
XLogP5.63
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.63
H-Bond Donors ≤ 50
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

3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one
CID 1174029
N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide
CID 3188320
1-(3-chlorophenyl)-3-[3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea
CID 3201867
2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131718095
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
CID 1174088
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 3197707
3-chloro-N-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide
CID 3188335
N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide
CID 3188297
N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]furan-2-carboxamide
CID 3188306
1-(4-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea
CID 3188343

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one?
The IUPAC name of 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one (CID 3188248) is 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one?
The canonical SMILES for 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one is CCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one?
The InChIKey is NIYLGYHSFIHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-2-4-23-26-22-12-11-20(28(30)31)14-21(22)24(29)27(23)15-16-7-9-17(10-8-16)18-5-3-6-19(25)13-18/h3,5-14H,2,4,15H2,1H3.
What are the key properties of 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one?
3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one has a molecular weight of 433.90 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one is sourced from PubChem (CID 3188248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).