(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate

C17H14FNO3 — CID 2613261

IUPAC(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)Nc1ccccc1
InChIInChI=1S/C17H14FNO3/c18-15-9-5-4-6-13(15)10-11-17(21)22-12-16(20)19-14-7-2-1-3-8-14/h1-11H,12H2,(H,19,20)/b11-10+
InChIKeyZBAHSLYVYHTMRU-ZHACJKMWSA-N
MW299.30 g/mol
LogP3.02
Rot. Bonds5

About (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate

(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 2613261) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID2613261
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)Nc1ccccc1
InChIInChI=1S/C17H14FNO3/c18-15-9-5-4-6-13(15)10-11-17(21)22-12-16(20)19-14-7-2-1-3-8-14/h1-11H,12H2,(H,19,20)/b11-10+
InChIKeyZBAHSLYVYHTMRU-ZHACJKMWSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970069
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973305
(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate
CID 733137
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate
CID 126807763
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485390
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970750

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate (CID 2613261) is (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1F)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is ZBAHSLYVYHTMRU-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-15-9-5-4-6-13(15)10-11-17(21)22-12-16(20)19-14-7-2-1-3-8-14/h1-11H,12H2,(H,19,20)/b11-10+.
What are the key properties of (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate?
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 299.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2613261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).