ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate

C21H21NO6 — CID 10833824

IUPACethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2[nH]c3cc(OC)cc(OC)c3c(=O)c2OC)cc1
InChIInChI=1S/C21H21NO6/c1-5-28-21(24)13-8-6-12(7-9-13)18-20(27-4)19(23)17-15(22-18)10-14(25-2)11-16(17)26-3/h6-11H,5H2,1-4H3,(H,22,23)
InChIKeyWDKYTMHGKYWNKA-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.40
Rot. Bonds6

About ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate

ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate (PubChem CID 10833824) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate
PubChem CID10833824
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Nameethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2[nH]c3cc(OC)cc(OC)c3c(=O)c2OC)cc1
InChIInChI=1S/C21H21NO6/c1-5-28-21(24)13-8-6-12(7-9-13)18-20(27-4)19(23)17-15(22-18)10-14(25-2)11-16(17)26-3/h6-11H,5H2,1-4H3,(H,22,23)
InChIKeyWDKYTMHGKYWNKA-UHFFFAOYSA-N
XLogP3.40
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-3,5,7-trimethoxy-1H-quinolin-4-one
CID 10806224
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
ethyl 2-(4-tert-butylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884105
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-6-carboxylate
CID 155209376
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[2-(2-phenyl-1H-indol-3-yl)phenyl]benzoate
CID 11441462
ethyl 2-(3,4-dichlorophenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 46884108
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
ethyl 6-fluoro-2-(3-fluoro-5-methoxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71455209
[4-ethyl-6-methoxy-2-(4-methoxyphenyl)-1H-indol-3-yl]-(4-hydroxyphenyl)methanone
CID 67633746
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
CID 134840872
[2-(4-methoxyphenyl)-2-oxoethyl] 3-hydroxy-2-(4-methoxyphenyl)-4-oxo-1H-quinoline-7-carboxylate
CID 153379031

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate?
The IUPAC name of ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate (CID 10833824) is ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate?
The canonical SMILES for ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate is CCOC(=O)c1ccc(-c2[nH]c3cc(OC)cc(OC)c3c(=O)c2OC)cc1.
What is the InChIKey of ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate?
The InChIKey is WDKYTMHGKYWNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-5-28-21(24)13-8-6-12(7-9-13)18-20(27-4)19(23)17-15(22-18)10-14(25-2)11-16(17)26-3/h6-11H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate?
ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate has a molecular weight of 383.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5,7-trimethoxy-4-oxo-1H-quinolin-2-yl)benzoate is sourced from PubChem (CID 10833824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).