ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate

C21H21NO3 — CID 39768207

IUPACethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2c(=O)cc(C)c3cccc(C)c32)cc1
InChIInChI=1S/C21H21NO3/c1-4-25-21(24)17-10-8-16(9-11-17)13-22-19(23)12-15(3)18-7-5-6-14(2)20(18)22/h5-12H,4,13H2,1-3H3
InChIKeyAKXOVKXBACGTLC-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.84
Rot. Bonds4

About ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate

ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate (PubChem CID 39768207) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate
PubChem CID39768207
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nameethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2c(=O)cc(C)c3cccc(C)c32)cc1
InChIInChI=1S/C21H21NO3/c1-4-25-21(24)17-10-8-16(9-11-17)13-22-19(23)12-15(3)18-7-5-6-14(2)20(18)22/h5-12H,4,13H2,1-3H3
InChIKeyAKXOVKXBACGTLC-UHFFFAOYSA-N
XLogP3.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzoate
CID 39768405
propyl 4-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]benzoate
CID 39768110
propyl 2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetate
CID 39768222
ethyl 2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 39764325
ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate
CID 24754757
N-[4-[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]phenyl]acetamide
CID 39768166
ethyl 4-acetyl-2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-5-methylfuran-3-carboxylate
CID 39764707
2-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile
CID 39768209
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate
CID 82099457
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate (CID 39768207) is ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate is CCOC(=O)c1ccc(Cn2c(=O)cc(C)c3cccc(C)c32)cc1.
What is the InChIKey of ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate?
The InChIKey is AKXOVKXBACGTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-4-25-21(24)17-10-8-16(9-11-17)13-22-19(23)12-15(3)18-7-5-6-14(2)20(18)22/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate?
ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate has a molecular weight of 335.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,8-dimethyl-2-oxoquinolin-1-yl)methyl]benzoate is sourced from PubChem (CID 39768207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).