[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C23H18FNO3 — CID 2445406

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H18FNO3/c24-19-10-6-7-17(15-19)13-14-23(27)28-16-22(26)25-21-12-5-4-11-20(21)18-8-2-1-3-9-18/h1-15H,16H2,(H,25,26)/b14-13+
InChIKeyHLZJMEXSKSHIES-BUHFOSPRSA-N
MW375.40 g/mol
LogP4.69
Rot. Bonds6

About [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 2445406) has the molecular formula C23H18FNO3 and a molecular weight of 375.40 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID2445406
Molecular FormulaC23H18FNO3
Molecular Weight375.40 g/mol
Exact Mass375.13
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H18FNO3/c24-19-10-6-7-17(15-19)13-14-23(27)28-16-22(26)25-21-12-5-4-11-20(21)18-8-2-1-3-9-18/h1-15H,16H2,(H,25,26)/b14-13+
InChIKeyHLZJMEXSKSHIES-BUHFOSPRSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.69
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-(2,5-Dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2369102
[2-Oxo-2-(2-phenylanilino)ethyl] 2-methoxyacetate
CID 2437429
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6288939
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 1660565
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2437214
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4384517
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
CID 6157661
[2-(benzhydrylamino)-2-oxoethyl] (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
CID 6224108
bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6293464
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 2445406) is [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is HLZJMEXSKSHIES-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H18FNO3/c24-19-10-6-7-17(15-19)13-14-23(27)28-16-22(26)25-21-12-5-4-11-20(21)18-8-2-1-3-9-18/h1-15H,16H2,(H,25,26)/b14-13+.
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 375.40 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2445406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).