butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate

C19H19FN2O4 — CID 91198930

IUPACbutyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate
SMILESCCCCOC(=O)C/C(=N\c1ccc([N+](=O)[O-])cc1)c1cccc(F)c1
InChIInChI=1S/C19H19FN2O4/c1-2-3-11-26-19(23)13-18(14-5-4-6-15(20)12-14)21-16-7-9-17(10-8-16)22(24)25/h4-10,12H,2-3,11,13H2,1H3/b21-18+
InChIKeyONEHYRKFXAQGAX-DYTRJAOYSA-N
MW358.37 g/mol
LogP4.59
Rot. Bonds8

About butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate

butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate (PubChem CID 91198930) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate.

Molecular Properties

Compound Namebutyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate
PubChem CID91198930
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Namebutyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate
SMILESCCCCOC(=O)C/C(=N\c1ccc([N+](=O)[O-])cc1)c1cccc(F)c1
InChIInChI=1S/C19H19FN2O4/c1-2-3-11-26-19(23)13-18(14-5-4-6-15(20)12-14)21-16-7-9-17(10-8-16)22(24)25/h4-10,12H,2-3,11,13H2,1H3/b21-18+
InChIKeyONEHYRKFXAQGAX-DYTRJAOYSA-N
XLogP4.59
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate
CID 134907372
Methyl 2-fluoro-3-(4-nitrophenyl)azirine-2-carboxylate
CID 146169237
Ethyl 2,2-difluoro-3-phenyl-3-phenyliminopropanoate
CID 177849746
Ethyl 2,2-difluoro-3-[(4-nitrophenyl)methylimino]-3-phenylpropanoate
CID 177849748
Propyl 2-(2-fluorophenyl)imino-2-phenylacetate
CID 20342411
Methyl 5-(2-fluorophenyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 53907266
Ethyl 2-(2-fluorophenyl)imino-2-phenylacetate
CID 54243496
Ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
CID 54400883
Ethyl 3-methyl-5-(3-nitrophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydropyridazine-4-carboxylate
CID 56981405
Ethyl 3-(2-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]propanoate
CID 88824305
Ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
CID 91455639
Ethyl 2-(4-fluorophenyl)imino-2-phenylacetate
CID 92011146

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate?
The IUPAC name of butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate (CID 91198930) is butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate.
What is the SMILES notation for butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate?
The canonical SMILES for butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate is CCCCOC(=O)C/C(=N\c1ccc([N+](=O)[O-])cc1)c1cccc(F)c1.
What is the InChIKey of butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate?
The InChIKey is ONEHYRKFXAQGAX-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-2-3-11-26-19(23)13-18(14-5-4-6-15(20)12-14)21-16-7-9-17(10-8-16)22(24)25/h4-10,12H,2-3,11,13H2,1H3/b21-18+.
What are the key properties of butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate?
butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate has a molecular weight of 358.37 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate is sourced from PubChem (CID 91198930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).