[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C27H22N2O3 — CID 16607846

IUPAC[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C27H22N2O3/c30-25(29-24-14-5-4-10-23(24)18-20-8-2-1-3-9-20)19-32-26(31)16-15-22-12-6-11-21-13-7-17-28-27(21)22/h1-17H,18-19H2,(H,29,30)/b16-15+
InChIKeyHWEQWTMCUWQJBU-FOCLMDBBSA-N
MW422.48 g/mol
LogP5.02
Rot. Bonds7

About [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607846) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607846
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C27H22N2O3/c30-25(29-24-14-5-4-10-23(24)18-20-8-2-1-3-9-20)19-32-26(31)16-15-22-12-6-11-21-13-7-17-28-27(21)22/h1-17H,18-19H2,(H,29,30)/b16-15+
InChIKeyHWEQWTMCUWQJBU-FOCLMDBBSA-N
XLogP5.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.02
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-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608103
[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607788
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882508
[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737806
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549980
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607850

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607846) is [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is HWEQWTMCUWQJBU-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H22N2O3/c30-25(29-24-14-5-4-10-23(24)18-20-8-2-1-3-9-20)19-32-26(31)16-15-22-12-6-11-21-13-7-17-28-27(21)22/h1-17H,18-19H2,(H,29,30)/b16-15+.
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).