[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C18H16FNO4 — CID 2630002

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCOc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C18H16FNO4/c1-23-16-8-3-2-7-15(16)20-17(21)12-24-18(22)10-9-13-5-4-6-14(19)11-13/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyKNVSGYQLZZNSMU-MDZDMXLPSA-N
MW329.33 g/mol
LogP3.03
Rot. Bonds6

About [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 2630002) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID2630002
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCOc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C18H16FNO4/c1-23-16-8-3-2-7-15(16)20-17(21)12-24-18(22)10-9-13-5-4-6-14(19)11-13/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyKNVSGYQLZZNSMU-MDZDMXLPSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021316
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786039
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 16525239
[2-(2-methoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5057672
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2402269
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 16525242
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551591
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787269

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 2630002) is [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is COc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is KNVSGYQLZZNSMU-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-23-16-8-3-2-7-15(16)20-17(21)12-24-18(22)10-9-13-5-4-6-14(19)11-13/h2-11H,12H2,1H3,(H,20,21)/b10-9+.
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 329.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2630002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).