2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide

C23H19ClFN3O4 — CID 42724527

IUPAC2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19ClFN3O4/c1-15-2-4-16(5-3-15)23(30)27(18-8-6-17(25)7-9-18)13-12-26-22(29)20-11-10-19(28(31)32)14-21(20)24/h2-11,14H,12-13H2,1H3,(H,26,29)
InChIKeyNOUDNOCUEGDHNH-UHFFFAOYSA-N
MW455.87 g/mol
LogP4.77
Rot. Bonds7

About 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide

2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide (PubChem CID 42724527) has the molecular formula C23H19ClFN3O4 and a molecular weight of 455.87 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide
PubChem CID42724527
Molecular FormulaC23H19ClFN3O4
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC Name2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19ClFN3O4/c1-15-2-4-16(5-3-15)23(30)27(18-8-6-17(25)7-9-18)13-12-26-22(29)20-11-10-19(28(31)32)14-21(20)24/h2-11,14H,12-13H2,1H3,(H,26,29)
InChIKeyNOUDNOCUEGDHNH-UHFFFAOYSA-N
XLogP4.77
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 27990967
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
3,4-dichloro-N-[2-(N-(4-chlorobenzoyl)-4-fluoroanilino)ethyl]benzamide
CID 42708642
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
N-[2-(N-acetyl-4-fluoroanilino)ethyl]-2-chlorobenzamide
CID 113059321
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512
N-[2-(N-benzoylanilino)ethyl]-2,4-dichlorobenzamide
CID 42704589

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide (CID 42724527) is 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide is Cc1ccc(C(=O)N(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide?
The InChIKey is NOUDNOCUEGDHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O4/c1-15-2-4-16(5-3-15)23(30)27(18-8-6-17(25)7-9-18)13-12-26-22(29)20-11-10-19(28(31)32)14-21(20)24/h2-11,14H,12-13H2,1H3,(H,26,29).
What are the key properties of 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide?
2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide has a molecular weight of 455.87 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 42724527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).