ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate

C19H19FN2O3 — CID 58608682

IUPACethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(/N=C(\N)CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN2O3/c1-2-25-19(24)11-13-3-9-16(10-4-13)22-18(21)12-17(23)14-5-7-15(20)8-6-14/h3-10H,2,11-12H2,1H3,(H2,21,22)
InChIKeyDDBATFLKXLSGLB-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.19
Rot. Bonds7

About ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate

ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate (PubChem CID 58608682) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate
PubChem CID58608682
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Nameethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(/N=C(\N)CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN2O3/c1-2-25-19(24)11-13-3-9-16(10-4-13)22-18(21)12-17(23)14-5-7-15(20)8-6-14/h3-10H,2,11-12H2,1H3,(H2,21,22)
InChIKeyDDBATFLKXLSGLB-UHFFFAOYSA-N
XLogP3.19
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
CID 119087282
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate
CID 168605980
N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608744
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7759306
3-(4-fluorophenyl)-3-oxo-N'-(2,4,6-trifluorophenyl)propanimidamide
CID 58608758
3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride
CID 158919276
N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608525
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520
(2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 122668585
ethyl 2-[4-(dimethylaminomethylideneamino)phenyl]acetate
CID 162718722
methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
CID 58608673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate (CID 58608682) is ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate is CCOC(=O)Cc1ccc(/N=C(\N)CC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate?
The InChIKey is DDBATFLKXLSGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-2-25-19(24)11-13-3-9-16(10-4-13)22-18(21)12-17(23)14-5-7-15(20)8-6-14/h3-10H,2,11-12H2,1H3,(H2,21,22).
What are the key properties of ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate?
ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate has a molecular weight of 342.37 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate is sourced from PubChem (CID 58608682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).