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

C23H17N3O5 — CID 31652699

IUPAC(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H17N3O5/c1-15-24-21-8-3-2-7-20(21)22(27)25(15)18-11-9-17(10-12-18)23(28)31-14-16-5-4-6-19(13-16)26(29)30/h2-13H,14H2,1H3
InChIKeyQQFYFGWMNQXGHD-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.96
Rot. Bonds5

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

(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate (PubChem CID 31652699) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
PubChem CID31652699
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H17N3O5/c1-15-24-21-8-3-2-7-20(21)22(27)25(15)18-11-9-17(10-12-18)23(28)31-14-16-5-4-6-19(13-16)26(29)30/h2-13H,14H2,1H3
InChIKeyQQFYFGWMNQXGHD-UHFFFAOYSA-N
XLogP3.96
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
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'}

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Related Compounds

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
(5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 55365575
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31653712
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3,5-dinitrobenzamide
CID 43988567
N-[[4-(methoxymethyl)phenyl]methyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46415784
(3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644739
4-(2-methyl-4-oxo-6-phenylmethoxyquinazolin-3-yl)benzoic acid
CID 42581400
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 8949664
3-(4-ethylphenyl)-2-methylquinazolin-4-one;hydrochloride
CID 165362442
N-benzyl-N-ethyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 39776780
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The IUPAC name of (3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate (CID 31652699) is (3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate is Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The InChIKey is QQFYFGWMNQXGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-15-24-21-8-3-2-7-20(21)22(27)25(15)18-11-9-17(10-12-18)23(28)31-14-16-5-4-6-19(13-16)26(29)30/h2-13H,14H2,1H3.
What are the key properties of (3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate has a molecular weight of 415.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate is sourced from PubChem (CID 31652699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).