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

C25H24N2O5 — CID 25053725

IUPAC[(4Z)-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-NDENLUEZSA-N
MW432.48 g/mol
LogP3.22
Rot. Bonds6

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

[(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 25053725) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate
PubChem CID25053725
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name[(4Z)-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-NDENLUEZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate (CID 25053725) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [(4Z)-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 [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is DEQHLCSNLCBPHA-NDENLUEZSA-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 [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
[(4Z)-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 [(4Z)-2-(hydroxymethyl)-5-oxo-4-(quinolin-3-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 25053725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).