methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate

C17H14FN3O7 — CID 55994151

IUPACmethyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O7/c1-28-16(22)9-15(10-2-4-12(18)5-3-10)19-17(23)11-6-13(20(24)25)8-14(7-11)21(26)27/h2-8,15H,9H2,1H3,(H,19,23)
InChIKeyRKOWGPKYSKZMKR-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.68
Rot. Bonds7

About methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate

methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55994151) has the molecular formula C17H14FN3O7 and a molecular weight of 391.31 g/mol. Its IUPAC name is methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
PubChem CID55994151
Molecular FormulaC17H14FN3O7
Molecular Weight391.31 g/mol
Exact Mass391.08
IUPAC Namemethyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O7/c1-28-16(22)9-15(10-2-4-12(18)5-3-10)19-17(23)11-6-13(20(24)25)8-14(7-11)21(26)27/h2-8,15H,9H2,1H3,(H,19,23)
InChIKeyRKOWGPKYSKZMKR-UHFFFAOYSA-N
XLogP2.68
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
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

methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994917
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 55995055
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 91397325
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 100984531
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide
CID 110281831
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate (CID 55994151) is methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is RKOWGPKYSKZMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O7/c1-28-16(22)9-15(10-2-4-12(18)5-3-10)19-17(23)11-6-13(20(24)25)8-14(7-11)21(26)27/h2-8,15H,9H2,1H3,(H,19,23).
What are the key properties of methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 391.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55994151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).