ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate

C21H22FNO3 — CID 118946141

IUPACethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate
SMILESC=C(CN(C(=O)CC(=O)OCC)c1ccc(F)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H22FNO3/c1-4-26-21(25)13-20(24)23(19-11-9-18(22)10-12-19)14-16(3)17-7-5-15(2)6-8-17/h5-12H,3-4,13-14H2,1-2H3
InChIKeySETGRMILMIDFTG-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.13
Rot. Bonds7

About ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate

ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate (PubChem CID 118946141) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate
PubChem CID118946141
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Nameethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate
SMILESC=C(CN(C(=O)CC(=O)OCC)c1ccc(F)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H22FNO3/c1-4-26-21(25)13-20(24)23(19-11-9-18(22)10-12-19)14-16(3)17-7-5-15(2)6-8-17/h5-12H,3-4,13-14H2,1-2H3
InChIKeySETGRMILMIDFTG-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate
CID 154456098
ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
CID 46398234
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
1-ethyl-1-[2-(4-fluorophenyl)prop-2-enyl]hydrazine
CID 11550408
ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133
N-(2-aminoethyl)-N-(4-fluorophenyl)-4-methylbenzamide
CID 28769273
ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate
CID 89143159
N'-ethyl-4-fluoro-N'-(4-methylphenyl)benzohydrazide
CID 9181814
ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
CID 146459338
ethyl 4-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113178882
ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
CID 10777151
ethyl 2-[(4-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55024464

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate (CID 118946141) is ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate is C=C(CN(C(=O)CC(=O)OCC)c1ccc(F)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate?
The InChIKey is SETGRMILMIDFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-4-26-21(25)13-20(24)23(19-11-9-18(22)10-12-19)14-16(3)17-7-5-15(2)6-8-17/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate?
ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate has a molecular weight of 355.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 118946141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).