ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate

C20H27NO5 — CID 21651

IUPACethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O
InChIInChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
InChIKeyLVVXOXRUTDAKFE-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.77
Rot. Bonds8

About ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate

ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 21651) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate
PubChem CID21651
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nameethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O
InChIInChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
InChIKeyLVVXOXRUTDAKFE-UHFFFAOYSA-N
XLogP3.77
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate (CID 21651) is ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O.
What is the InChIKey of ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is LVVXOXRUTDAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22).
What are the key properties of ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 21651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).