4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid

C20H12F2N2O5 — CID 67342960

IUPAC4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid
SMILESO=C(Nc1cc(-c2ccc(F)cc2F)ccc1C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12F2N2O5/c21-13-4-8-15(17(22)10-13)12-3-7-16(20(26)27)18(9-12)23-19(25)11-1-5-14(6-2-11)24(28)29/h1-10H,(H,23,25)(H,26,27)
InChIKeyIKTOAYYHRVRHIN-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.49
Rot. Bonds5

About 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid

4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid (PubChem CID 67342960) has the molecular formula C20H12F2N2O5 and a molecular weight of 398.32 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid
PubChem CID67342960
Molecular FormulaC20H12F2N2O5
Molecular Weight398.32 g/mol
Exact Mass398.07
IUPAC Name4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid
SMILESO=C(Nc1cc(-c2ccc(F)cc2F)ccc1C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12F2N2O5/c21-13-4-8-15(17(22)10-13)12-3-7-16(20(26)27)18(9-12)23-19(25)11-1-5-14(6-2-11)24(28)29/h1-10H,(H,23,25)(H,26,27)
InChIKeyIKTOAYYHRVRHIN-UHFFFAOYSA-N
XLogP4.49
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.49
H-Bond Donors ≤ 52
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

4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67343027
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
2-[(2,4-difluorobenzoyl)amino]-4-phenylbenzoic acid
CID 67343264
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
2-benzamido-4-(3,4-difluorophenyl)benzoic acid
CID 67342195
5-hydroxy-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 4982404
[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 66547823
2,4-difluoro-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 108808620
[4-(2,4-difluorophenyl)-2-nitrophenyl]carbamic acid
CID 22224911
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
2-[(4-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 24709582
2-benzamido-4-(4-nitrophenoxy)benzoic acid
CID 67343170

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid (CID 67342960) is 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid is O=C(Nc1cc(-c2ccc(F)cc2F)ccc1C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid?
The InChIKey is IKTOAYYHRVRHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O5/c21-13-4-8-15(17(22)10-13)12-3-7-16(20(26)27)18(9-12)23-19(25)11-1-5-14(6-2-11)24(28)29/h1-10H,(H,23,25)(H,26,27).
What are the key properties of 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid?
4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid has a molecular weight of 398.32 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid is sourced from PubChem (CID 67342960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).