(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate

C18H19NO3 — CID 16607648

IUPAC(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(C)(C)C(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C18H19NO3/c1-18(2,3)15(20)12-22-16(21)10-9-14-7-4-6-13-8-5-11-19-17(13)14/h4-11H,12H2,1-3H3/b10-9+
InChIKeyBJHODIUIONEYEG-MDZDMXLPSA-N
MW297.35 g/mol
LogP3.41
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate

(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607648) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607648
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(C)(C)C(=O)COC(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C18H19NO3/c1-18(2,3)15(20)12-22-16(21)10-9-14-7-4-6-13-8-5-11-19-17(13)14/h4-11H,12H2,1-3H3/b10-9+
InChIKeyBJHODIUIONEYEG-MDZDMXLPSA-N
XLogP3.41
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608149
[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607788
cyanomethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607642
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55521835
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608083
(1-amino-1-oxopropan-2-yl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16608019
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607963

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate (CID 16607648) is (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate is CC(C)(C)C(=O)COC(=O)/C=C/c1cccc2cccnc12.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is BJHODIUIONEYEG-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(2,3)15(20)12-22-16(21)10-9-14-7-4-6-13-8-5-11-19-17(13)14/h4-11H,12H2,1-3H3/b10-9+.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate?
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 297.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).