[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

C19H15BrN2O3 — CID 7881486

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C19H15BrN2O3/c1-13-6-7-14(16(20)10-13)8-9-19(24)25-12-18(23)22-17-5-3-2-4-15(17)11-21/h2-10H,12H2,1H3,(H,22,23)/b9-8+
InChIKeyVYCBVISKMDLSDO-CMDGGOBGSA-N
MW399.24 g/mol
LogP3.82
Rot. Bonds5

About [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 7881486) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID7881486
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C19H15BrN2O3/c1-13-6-7-14(16(20)10-13)8-9-19(24)25-12-18(23)22-17-5-3-2-4-15(17)11-21/h2-10H,12H2,1H3,(H,22,23)/b9-8+
InChIKeyVYCBVISKMDLSDO-CMDGGOBGSA-N
XLogP3.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.82
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-(2-chloroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881484
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485659
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881494
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7835237
[2-(2-cyanoanilino)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4787169
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212353
N-(2-bromo-4-methylphenyl)-2-(2-cyanoanilino)acetamide
CID 109010815
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884755
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881454
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627315
N-(2-cyanophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 876328

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 7881486) is [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)c(Br)c1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is VYCBVISKMDLSDO-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-13-6-7-14(16(20)10-13)8-9-19(24)25-12-18(23)22-17-5-3-2-4-15(17)11-21/h2-10H,12H2,1H3,(H,22,23)/b9-8+.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 399.24 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7881486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).