ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate

C20H22FNO3 — CID 174598928

IUPACethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)Cc1ccc(F)c(N(CC)c2ccccc2)c1
InChIInChI=1S/C20H22FNO3/c1-3-22(17-8-6-5-7-9-17)19-13-15(10-11-18(19)21)12-16(14-23)20(24)25-4-2/h5-11,13-14,16H,3-4,12H2,1-2H3
InChIKeyIDZSIUBFILUCIX-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.90
Rot. Bonds8

About ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate

ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate (PubChem CID 174598928) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate
PubChem CID174598928
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Nameethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)Cc1ccc(F)c(N(CC)c2ccccc2)c1
InChIInChI=1S/C20H22FNO3/c1-3-22(17-8-6-5-7-9-17)19-13-15(10-11-18(19)21)12-16(14-23)20(24)25-4-2/h5-11,13-14,16H,3-4,12H2,1-2H3
InChIKeyIDZSIUBFILUCIX-UHFFFAOYSA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate
CID 174614388
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
4-(2-aminopropyl)-N-ethyl-2-fluoro-N-phenylaniline
CID 63785098
benzyl 2-formylpentanoate
CID 173416593
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
N-ethyl-2-fluoro-N-[4-(propylaminomethyl)phenyl]aniline
CID 63552706
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
CID 175668864
5-chloro-2-(N-ethylanilino)benzoic acid
CID 63512751
ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
CID 21200441
3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid
CID 115112870
ethyl 2-benzyl-3-sulfonylpropanoate;guanidine
CID 86751650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate (CID 174598928) is ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate is CCOC(=O)C(C=O)Cc1ccc(F)c(N(CC)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate?
The InChIKey is IDZSIUBFILUCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-3-22(17-8-6-5-7-9-17)19-13-15(10-11-18(19)21)12-16(14-23)20(24)25-4-2/h5-11,13-14,16H,3-4,12H2,1-2H3.
What are the key properties of ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate?
ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate has a molecular weight of 343.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate is sourced from PubChem (CID 174598928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).