(5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate

C22H14FN3O5 — CID 55365575

IUPAC(5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H14FN3O5/c1-13-24-18-5-3-2-4-17(18)21(27)25(13)16-9-6-14(7-10-16)22(28)31-20-12-15(23)8-11-19(20)26(29)30/h2-12H,1H3
InChIKeyYFRLTGIOIQEFJP-UHFFFAOYSA-N
MW419.37 g/mol
LogP3.96
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate

(5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate (PubChem CID 55365575) has the molecular formula C22H14FN3O5 and a molecular weight of 419.37 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
PubChem CID55365575
Molecular FormulaC22H14FN3O5
Molecular Weight419.37 g/mol
Exact Mass419.09
IUPAC Name(5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H14FN3O5/c1-13-24-18-5-3-2-4-17(18)21(27)25(13)16-9-6-14(7-10-16)22(28)31-20-12-15(23)8-11-19(20)26(29)30/h2-12H,1H3
InChIKeyYFRLTGIOIQEFJP-UHFFFAOYSA-N
XLogP3.96
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate 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

(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
CID 9455312
(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31652699
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31653327
3-(4-ethylphenyl)-2-methylquinazolin-4-one;hydrochloride
CID 165362442
(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
CID 55630640
N-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-3-nitrobenzamide
CID 42718794
N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-nitrobenzamide
CID 7294862
2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide
CID 7294909
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 8996511
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 43988521
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide
CID 43988567

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate (CID 55365575) is (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate is Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The InChIKey is YFRLTGIOIQEFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O5/c1-13-24-18-5-3-2-4-17(18)21(27)25(13)16-9-6-14(7-10-16)22(28)31-20-12-15(23)8-11-19(20)26(29)30/h2-12H,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
(5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate has a molecular weight of 419.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate is sourced from PubChem (CID 55365575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).