N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide

C26H19Cl2FN4O7 — CID 158719874

IUPACN-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccccc1F.Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C14H10ClFN2O3.C12H9ClN2O4/c1-8-6-13(18(20)21)10(15)7-12(8)17-14(19)9-4-2-3-5-11(9)16;1-7-5-10(15(17)18)8(13)6-9(7)14-12(16)11-3-2-4-19-11/h2-7H,1H3,(H,17,19);2-6H,1H3,(H,14,16)
InChIKeyIJTXPHNJKRLDEP-UHFFFAOYSA-N
MW589.36 g/mol
LogP7.35
Rot. Bonds6

About N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide

N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide (PubChem CID 158719874) has the molecular formula C26H19Cl2FN4O7 and a molecular weight of 589.36 g/mol. Its IUPAC name is N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide
PubChem CID158719874
Molecular FormulaC26H19Cl2FN4O7
Molecular Weight589.36 g/mol
Exact Mass588.06
IUPAC NameN-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccccc1F.Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C14H10ClFN2O3.C12H9ClN2O4/c1-8-6-13(18(20)21)10(15)7-12(8)17-14(19)9-4-2-3-5-11(9)16;1-7-5-10(15(17)18)8(13)6-9(7)14-12(16)11-3-2-4-19-11/h2-7H,1H3,(H,17,19);2-6H,1H3,(H,14,16)
InChIKeyIJTXPHNJKRLDEP-UHFFFAOYSA-N
XLogP7.35
TPSA157.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.36
LogP ≤ 57.35
H-Bond Donors ≤ 52
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

N-(2,5-dimethyl-4-nitrophenyl)-2-fluorobenzamide
CID 103145312
N-(5-chloro-4-nitro-2-phenylmethoxyphenyl)-2-fluorobenzamide
CID 9399573
N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 39887582
2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 161450326
2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)pyridine-3-carboxamide
CID 17102197
N-(5-chloro-2-methyl-4-nitrophenyl)-2-methoxy-3-methylbenzamide
CID 17102198
2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide
CID 172728395
N-(5-chloro-2-methyl-4-nitrophenyl)-2,4-dimethylbenzamide
CID 3683466
5-bromo-N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide
CID 2909842
N-(3-chloro-4-nitrophenyl)-2-fluorobenzamide
CID 18542951
N-(5-chloro-2-methyl-4-nitrophenyl)-4-phenylbenzamide
CID 2910019
N-(5-bromo-4-fluoro-2-methylphenyl)furan-2-carboxamide
CID 103274678

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide (CID 158719874) is N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccccc1F.Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)c1ccco1.
What is the InChIKey of N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide?
The InChIKey is IJTXPHNJKRLDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O3.C12H9ClN2O4/c1-8-6-13(18(20)21)10(15)7-12(8)17-14(19)9-4-2-3-5-11(9)16;1-7-5-10(15(17)18)8(13)6-9(7)14-12(16)11-3-2-4-19-11/h2-7H,1H3,(H,17,19);2-6H,1H3,(H,14,16).
What are the key properties of N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide?
N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide has a molecular weight of 589.36 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 158719874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).