[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C17H12ClF2NO3 — CID 7970750

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClF2NO3/c18-13-9-12(19)6-7-15(13)21-16(22)10-24-17(23)8-5-11-3-1-2-4-14(11)20/h1-9H,10H2,(H,21,22)/b8-5+
InChIKeyZNTDERTZJMNJRJ-VMPITWQZSA-N
MW351.74 g/mol
LogP3.81
Rot. Bonds5

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7970750) has the molecular formula C17H12ClF2NO3 and a molecular weight of 351.74 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7970750
Molecular FormulaC17H12ClF2NO3
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClF2NO3/c18-13-9-12(19)6-7-15(13)21-16(22)10-24-17(23)8-5-11-3-1-2-4-14(11)20/h1-9H,10H2,(H,21,22)/b8-5+
InChIKeyZNTDERTZJMNJRJ-VMPITWQZSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.81
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-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022343
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970861
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851792
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485682
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485659
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4301607
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 4802522
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787269
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485685

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7970750) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1F)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is ZNTDERTZJMNJRJ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H12ClF2NO3/c18-13-9-12(19)6-7-15(13)21-16(22)10-24-17(23)8-5-11-3-1-2-4-14(11)20/h1-9H,10H2,(H,21,22)/b8-5+.
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 351.74 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7970750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).