(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate

C17H13ClFNO3 — CID 2599764

IUPAC(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
SMILESNC(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO3/c18-13-5-1-11(2-6-13)9-15(17(22)23-10-16(20)21)12-3-7-14(19)8-4-12/h1-9H,10H2,(H2,20,21)/b15-9+
InChIKeyWXTSFTSWBXBEID-OQLLNIDSSA-N
MW333.75 g/mol
LogP3.05
Rot. Bonds5

About (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate

(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (PubChem CID 2599764) has the molecular formula C17H13ClFNO3 and a molecular weight of 333.75 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
PubChem CID2599764
Molecular FormulaC17H13ClFNO3
Molecular Weight333.75 g/mol
Exact Mass333.06
IUPAC Name(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
SMILESNC(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO3/c18-13-5-1-11(2-6-13)9-15(17(22)23-10-16(20)21)12-3-7-14(19)8-4-12/h1-9H,10H2,(H2,20,21)/b15-9+
InChIKeyWXTSFTSWBXBEID-OQLLNIDSSA-N
XLogP3.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylamino)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2599727
(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one
CID 135254684
[2-(methylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675877
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
CID 2100522
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675858
(E)-4-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(oxiran-2-yl)but-3-en-2-one
CID 135254686
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(E)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 143788230
2-(dimethylamino)ethyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 97301971
(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
CID 143788197
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675857
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (CID 2599764) is (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is NC(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The InChIKey is WXTSFTSWBXBEID-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H13ClFNO3/c18-13-5-1-11(2-6-13)9-15(17(22)23-10-16(20)21)12-3-7-14(19)8-4-12/h1-9H,10H2,(H2,20,21)/b15-9+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 333.75 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2599764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).