ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one

C38H36N2O7 — CID 157198110

IUPACethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one
SMILESCCOC(=O)Cn1c(=O)cc(OCc2ccccc2)c2ccccc21.O=c1cc(OCc2ccccc2)c2ccccc2n1CCO
InChIInChI=1S/C20H19NO4.C18H17NO3/c1-2-24-20(23)13-21-17-11-7-6-10-16(17)18(12-19(21)22)25-14-15-8-4-3-5-9-15;20-11-10-19-16-9-5-4-8-15(16)17(12-18(19)21)22-13-14-6-2-1-3-7-14/h3-12H,2,13-14H2,1H3;1-9,12,20H,10-11,13H2
InChIKeyAQMCUFAUZSGAOH-UHFFFAOYSA-N
MW632.71 g/mol
LogP5.72
Rot. Bonds11

About ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one

ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one (PubChem CID 157198110) has the molecular formula C38H36N2O7 and a molecular weight of 632.71 g/mol. Its IUPAC name is ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Nameethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one
PubChem CID157198110
Molecular FormulaC38H36N2O7
Molecular Weight632.71 g/mol
Exact Mass632.25
IUPAC Nameethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one
SMILESCCOC(=O)Cn1c(=O)cc(OCc2ccccc2)c2ccccc21.O=c1cc(OCc2ccccc2)c2ccccc2n1CCO
InChIInChI=1S/C20H19NO4.C18H17NO3/c1-2-24-20(23)13-21-17-11-7-6-10-16(17)18(12-19(21)22)25-14-15-8-4-3-5-9-15;20-11-10-19-16-9-5-4-8-15(16)17(12-18(19)21)22-13-14-6-2-1-3-7-14/h3-12H,2,13-14H2,1H3;1-9,12,20H,10-11,13H2
InChIKeyAQMCUFAUZSGAOH-UHFFFAOYSA-N
XLogP5.72
TPSA108.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one?
The IUPAC name of ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one (CID 157198110) is ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one.
What is the SMILES notation for ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one?
The canonical SMILES for ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one is CCOC(=O)Cn1c(=O)cc(OCc2ccccc2)c2ccccc21.O=c1cc(OCc2ccccc2)c2ccccc2n1CCO.
What is the InChIKey of ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one?
The InChIKey is AQMCUFAUZSGAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4.C18H17NO3/c1-2-24-20(23)13-21-17-11-7-6-10-16(17)18(12-19(21)22)25-14-15-8-4-3-5-9-15;20-11-10-19-16-9-5-4-8-15(16)17(12-18(19)21)22-13-14-6-2-1-3-7-14/h3-12H,2,13-14H2,1H3;1-9,12,20H,10-11,13H2.
What are the key properties of ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one?
ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one has a molecular weight of 632.71 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-4-phenylmethoxyquinolin-1-yl)acetate;1-(2-hydroxyethyl)-4-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 157198110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).