ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate

C23H25NO5 — CID 71457015

IUPACethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OCC(C)C)c2)[nH]c2cc(OC)ccc2c1=O
InChIInChI=1S/C23H25NO5/c1-5-28-23(26)20-21(15-7-6-8-17(11-15)29-13-14(2)3)24-19-12-16(27-4)9-10-18(19)22(20)25/h6-12,14H,5,13H2,1-4H3,(H,24,25)
InChIKeyRZPQHEKMKYERGR-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.42
Rot. Bonds7

About ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate

ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 71457015) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID71457015
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Nameethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OCC(C)C)c2)[nH]c2cc(OC)ccc2c1=O
InChIInChI=1S/C23H25NO5/c1-5-28-23(26)20-21(15-7-6-8-17(11-15)29-13-14(2)3)24-19-12-16(27-4)9-10-18(19)22(20)25/h6-12,14H,5,13H2,1-4H3,(H,24,25)
InChIKeyRZPQHEKMKYERGR-UHFFFAOYSA-N
XLogP4.42
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate (CID 71457015) is ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2cccc(OCC(C)C)c2)[nH]c2cc(OC)ccc2c1=O.
What is the InChIKey of ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is RZPQHEKMKYERGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-5-28-23(26)20-21(15-7-6-8-17(11-15)29-13-14(2)3)24-19-12-16(27-4)9-10-18(19)22(20)25/h6-12,14H,5,13H2,1-4H3,(H,24,25).
What are the key properties of ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-2-[3-(2-methylpropoxy)phenyl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71457015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).