propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate

C17H15FN2O5 — CID 44577041

IUPACpropyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate
SMILESCCCOC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1F
InChIInChI=1S/C17H15FN2O5/c1-2-9-25-17(22)13-8-7-11(20(23)24)10-15(13)19-16(21)12-5-3-4-6-14(12)18/h3-8,10H,2,9H2,1H3,(H,19,21)
InChIKeyXASWWZPXWKLACG-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.55
Rot. Bonds6

About propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate

propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate (PubChem CID 44577041) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate.

Molecular Properties

Compound Namepropyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate
PubChem CID44577041
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Namepropyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate
SMILESCCCOC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1F
InChIInChI=1S/C17H15FN2O5/c1-2-9-25-17(22)13-8-7-11(20(23)24)10-15(13)19-16(21)12-5-3-4-6-14(12)18/h3-8,10H,2,9H2,1H3,(H,19,21)
InChIKeyXASWWZPXWKLACG-UHFFFAOYSA-N
XLogP3.55
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270616
butyl 2-[[2-(2-methoxy-5-nitroanilino)-2-oxoacetyl]amino]benzoate
CID 108514685
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
N-(2-fluoro-5-nitrophenyl)-5-nitro-2-phenoxybenzamide
CID 60528366
2-ethylsulfonyl-N-(2-methoxy-5-nitrophenyl)benzamide
CID 7578693
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
2,3-difluoro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 103863233

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate?
The IUPAC name of propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate (CID 44577041) is propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate.
What is the SMILES notation for propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate?
The canonical SMILES for propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate is CCCOC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1F.
What is the InChIKey of propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate?
The InChIKey is XASWWZPXWKLACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-2-9-25-17(22)13-8-7-11(20(23)24)10-15(13)19-16(21)12-5-3-4-6-14(12)18/h3-8,10H,2,9H2,1H3,(H,19,21).
What are the key properties of propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate?
propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate has a molecular weight of 346.31 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2-fluorobenzoyl)amino]-4-nitrobenzoate is sourced from PubChem (CID 44577041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).