[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C21H22FNO3 — CID 2424936

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO3/c1-3-15(2)17-7-11-19(12-8-17)23-20(24)14-26-21(25)13-6-16-4-9-18(22)10-5-16/h4-13,15H,3,14H2,1-2H3,(H,23,24)/b13-6+/t15-/m0/s1
InChIKeyPUUSWPIOBOHRDI-NNSJBKGDSA-N
MW355.41 g/mol
LogP4.53
Rot. Bonds7

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2424936) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2424936
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO3/c1-3-15(2)17-7-11-19(12-8-17)23-20(24)14-26-21(25)13-6-16-4-9-18(22)10-5-16/h4-13,15H,3,14H2,1-2H3,(H,23,24)/b13-6+/t15-/m0/s1
InChIKeyPUUSWPIOBOHRDI-NNSJBKGDSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.53
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-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663906
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576
butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7767166
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 918574
ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate
CID 47040229
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3526016
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2424936) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CC[C@H](C)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is PUUSWPIOBOHRDI-NNSJBKGDSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-3-15(2)17-7-11-19(12-8-17)23-20(24)14-26-21(25)13-6-16-4-9-18(22)10-5-16/h4-13,15H,3,14H2,1-2H3,(H,23,24)/b13-6+/t15-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 355.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2424936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).