ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate

C25H27NO5 — CID 10409943

IUPACethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIInChI=1S/C25H27NO5/c1-3-30-24(28)25(11-13-29-14-12-25)20-5-4-6-21(16-20)31-17-18-7-9-22-19(15-18)8-10-23(27)26(22)2/h4-10,15-16H,3,11-14,17H2,1-2H3
InChIKeyOATBNTYOFYSQDE-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.73
Rot. Bonds6

About ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate

ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate (PubChem CID 10409943) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate
PubChem CID10409943
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nameethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIInChI=1S/C25H27NO5/c1-3-30-24(28)25(11-13-29-14-12-25)20-5-4-6-21(16-20)31-17-18-7-9-22-19(15-18)8-10-23(27)26(22)2/h4-10,15-16H,3,11-14,17H2,1-2H3
InChIKeyOATBNTYOFYSQDE-UHFFFAOYSA-N
XLogP3.73
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate?
The IUPAC name of ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate (CID 10409943) is ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate?
The canonical SMILES for ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate is CCOC(=O)C1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1.
What is the InChIKey of ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate?
The InChIKey is OATBNTYOFYSQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-3-30-24(28)25(11-13-29-14-12-25)20-5-4-6-21(16-20)31-17-18-7-9-22-19(15-18)8-10-23(27)26(22)2/h4-10,15-16H,3,11-14,17H2,1-2H3.
What are the key properties of ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate?
ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 10409943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).