[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate

C25H24N2O5 — CID 25053657

IUPAC[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1
InChIInChI=1S/C25H24N2O5/c1-27(2)21-9-7-18(8-10-21)23(29)31-16-25(15-28)13-20(24(30)32-25)12-17-11-19-5-3-4-6-22(19)26-14-17/h3-12,14,28H,13,15-16H2,1-2H3/b20-12+
InChIKeyDEQHLCSNLCBPHA-UDWIEESQSA-N
MW432.48 g/mol
LogP3.22
Rot. Bonds6

About [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate

[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 25053657) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate
PubChem CID25053657
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1
InChIInChI=1S/C25H24N2O5/c1-27(2)21-9-7-18(8-10-21)23(29)31-16-25(15-28)13-20(24(30)32-25)12-17-11-19-5-3-4-6-22(19)26-14-17/h3-12,14,28H,13,15-16H2,1-2H3/b20-12+
InChIKeyDEQHLCSNLCBPHA-UDWIEESQSA-N
XLogP3.22
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate with MolForge

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Related Compounds

Methyl quinoline-6-carboxylate
CID 736812
(E)-(2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylene)-tetrahydrofuran-2-yl)methyl 2-propylpentanoate
CID 25053784
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
6-Quinolinecarboxylic acid, ethyl ester
CID 94670
Ethyl 4-[(4-acetylphenyl)amino]quinoline-3-carboxylate
CID 731738
3-Ethyl 6-methyl 4-[(2-ethylphenyl)amino]quinoline-3,6-dicarboxylate
CID 1187581
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] quinoline-3-carboxylate
CID 9971799
(Z)-(2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylene)-tetrahydrofuran-2-yl)methyl 2-propylpentanoate
CID 25053548
(E)-(2-(hydroxymethyl)-5-oxo-4-(pyridin-3-ylmethylene)-tetrahydrofuran-2-yl)methyl 4-(dimethylamino)benzoate
CID 25053600
(E)-(2-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethylene)-tetrahydrofuran-2-yl)methyl 4-(dimethylamino)benzoate
CID 25053601
(E)-(2-(hydroxymethyl)-4-((1-methyl-1H-indol-3-yl)methylene)-5-oxo-tetrahydrofuran-2-yl)methyl 4-(dimethylamino)benzoate
CID 25053658
(E)-(2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylene)-tetrahydrofuran-2-yl)methyl 4-methoxybenzoate
CID 25053722

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate (CID 25053657) is [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cnc4ccccc4c3)C(=O)O2)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is DEQHLCSNLCBPHA-UDWIEESQSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-27(2)21-9-7-18(8-10-21)23(29)31-16-25(15-28)13-20(24(30)32-25)12-17-11-19-5-3-4-6-22(19)26-14-17/h3-12,14,28H,13,15-16H2,1-2H3/b20-12+.
What are the key properties of [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
[(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 25053657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).