2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

C23H16F3N3O3 — CID 3197707

IUPAC2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(Cc2ccccc2)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)17-8-6-16(7-9-17)14-28-21(12-15-4-2-1-3-5-15)27-20-11-10-18(29(31)32)13-19(20)22(28)30/h1-11,13H,12,14H2
InChIKeyIUEIARZJQXMHDU-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.96
Rot. Bonds5

About 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 3197707) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
PubChem CID3197707
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC Name2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(Cc2ccccc2)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)17-8-6-16(7-9-17)14-28-21(12-15-4-2-1-3-5-15)27-20-11-10-18(29(31)32)13-19(20)22(28)30/h1-11,13H,12,14H2
InChIKeyIUEIARZJQXMHDU-UHFFFAOYSA-N
XLogP4.96
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.96
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-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one
CID 1174029
3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
CID 1174088
3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one
CID 3188248
1,2-dibenzyl-5-(trifluoromethyl)benzimidazole
CID 46310965
2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131718095
9-benzyl-3,6-dinitrocarbazole
CID 5059102
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
10-benzyl-2-nitroacridin-9-one
CID 12751568
N-[2-benzyl-4-oxo-3-[(4-phenylphenyl)methyl]quinazolin-6-yl]-3-phenylpropanamide
CID 3188285
1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one
CID 4906893
5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
CID 87063251

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The IUPAC name of 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 3197707) is 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2nc(Cc2ccccc2)n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The InChIKey is IUEIARZJQXMHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c24-23(25,26)17-8-6-16(7-9-17)14-28-21(12-15-4-2-1-3-5-15)27-20-11-10-18(29(31)32)13-19(20)22(28)30/h1-11,13H,12,14H2.
What are the key properties of 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 439.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 3197707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).