[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C22H23FN2O4 — CID 8663906

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23FN2O4/c1-3-25(4-2)22(28)17-8-12-19(13-9-17)24-20(26)15-29-21(27)14-7-16-5-10-18(23)11-6-16/h5-14H,3-4,15H2,1-2H3,(H,24,26)/b14-7+
InChIKeyMFVBMLSTDHVMBD-VGOFMYFVSA-N
MW398.43 g/mol
LogP3.50
Rot. Bonds8

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 8663906) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID8663906
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23FN2O4/c1-3-25(4-2)22(28)17-8-12-19(13-9-17)24-20(26)15-29-21(27)14-7-16-5-10-18(23)11-6-16/h5-14H,3-4,15H2,1-2H3,(H,24,26)/b14-7+
InChIKeyMFVBMLSTDHVMBD-VGOFMYFVSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.50
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-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021412
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
4-O-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851851
butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7767166
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230946
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 27800204
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 8663906) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is MFVBMLSTDHVMBD-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-3-25(4-2)22(28)17-8-12-19(13-9-17)24-20(26)15-29-21(27)14-7-16-5-10-18(23)11-6-16/h5-14H,3-4,15H2,1-2H3,(H,24,26)/b14-7+.
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 398.43 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8663906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).