[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C26H28N2O3 — CID 16617741

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C26H28N2O3/c1-17(2)21-11-6-12-22(18(3)4)26(21)28-23(29)16-31-24(30)14-13-20-9-5-8-19-10-7-15-27-25(19)20/h5-15,17-18H,16H2,1-4H3,(H,28,29)/b14-13+
InChIKeyGPOCECXZGWYKAZ-BUHFOSPRSA-N
MW416.52 g/mol
LogP5.68
Rot. Bonds7

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617741) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16617741
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C26H28N2O3/c1-17(2)21-11-6-12-22(18(3)4)26(21)28-23(29)16-31-24(30)14-13-20-9-5-8-19-10-7-15-27-25(19)20/h5-15,17-18H,16H2,1-4H3,(H,28,29)/b14-13+
InChIKeyGPOCECXZGWYKAZ-BUHFOSPRSA-N
XLogP5.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate with MolForge

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Related Compounds

[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-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607850
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617866
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607710
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16617741) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)/C=C/c1cccc2cccnc12.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is GPOCECXZGWYKAZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-17(2)21-11-6-12-22(18(3)4)26(21)28-23(29)16-31-24(30)14-13-20-9-5-8-19-10-7-15-27-25(19)20/h5-15,17-18H,16H2,1-4H3,(H,28,29)/b14-13+.
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 416.52 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).