2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide

C21H12ClFN4O4 — CID 23854977

IUPAC2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide
SMILESO=C(Nn1c(-c2ccccc2F)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H12ClFN4O4/c22-16-11-12(27(30)31)9-10-13(16)20(28)25-26-19(14-5-1-3-7-17(14)23)24-18-8-4-2-6-15(18)21(26)29/h1-11H,(H,25,28)
InChIKeyBDYGCDVXNAWIBH-UHFFFAOYSA-N
MW438.80 g/mol
LogP4.15
Rot. Bonds4

About 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide

2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide (PubChem CID 23854977) has the molecular formula C21H12ClFN4O4 and a molecular weight of 438.80 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide
PubChem CID23854977
Molecular FormulaC21H12ClFN4O4
Molecular Weight438.80 g/mol
Exact Mass438.05
IUPAC Name2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide
SMILESO=C(Nn1c(-c2ccccc2F)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H12ClFN4O4/c22-16-11-12(27(30)31)9-10-13(16)20(28)25-26-19(14-5-1-3-7-17(14)23)24-18-8-4-2-6-15(18)21(26)29/h1-11H,(H,25,28)
InChIKeyBDYGCDVXNAWIBH-UHFFFAOYSA-N
XLogP4.15
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.80
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-2-(4-nitrophenyl)acetamide
CID 23761960
N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-2,4-dimethoxybenzamide
CID 23905907
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
2-chloro-N-[(2-fluorophenyl)methylideneamino]-4-nitrobenzamide
CID 4520200
2-chloro-N-[(4-oxo-2-phenylquinazolin-3-yl)carbamothioyl]benzamide
CID 1213092
2-chloro-N-(4-chlorophenyl)sulfonyl-4-nitrobenzamide;N-(4-chlorophenyl)sulfonylbenzamide
CID 11239298
N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
CID 3656403
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide
CID 42711720
N-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide
CID 42712049
2-chloro-N'-(3-fluorobenzoyl)-4-nitrobenzohydrazide
CID 17386817
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide (CID 23854977) is 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide is O=C(Nn1c(-c2ccccc2F)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide?
The InChIKey is BDYGCDVXNAWIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4O4/c22-16-11-12(27(30)31)9-10-13(16)20(28)25-26-19(14-5-1-3-7-17(14)23)24-18-8-4-2-6-15(18)21(26)29/h1-11H,(H,25,28).
What are the key properties of 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide?
2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide has a molecular weight of 438.80 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 23854977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).