(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

C21H21NO4 — CID 42984269

IUPAC(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)OCC(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO4/c1-15(2)17-11-8-16(9-12-17)10-13-20(24)26-14-19(23)22-21(25)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3,(H,22,23,25)/b13-10+
InChIKeyBOCFYUMWYOEPGL-JLHYYAGUSA-N
MW351.40 g/mol
LogP3.32
Rot. Bonds6

About (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 42984269) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID42984269
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)OCC(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO4/c1-15(2)17-11-8-16(9-12-17)10-13-20(24)26-14-19(23)22-21(25)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3,(H,22,23,25)/b13-10+
InChIKeyBOCFYUMWYOEPGL-JLHYYAGUSA-N
XLogP3.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.32
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-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3644944
(2-benzamido-2-oxoethyl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849819
(2-benzamido-2-oxoethyl) (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753360
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41358904
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5011992
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 2508820
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 5148320

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 42984269) is (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C/C(=O)OCC(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is BOCFYUMWYOEPGL-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H21NO4/c1-15(2)17-11-8-16(9-12-17)10-13-20(24)26-14-19(23)22-21(25)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3,(H,22,23,25)/b13-10+.
What are the key properties of (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 351.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 42984269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).